Heterocyclic Building Blocks-Isothiazole

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What are the pKa values of C-H bonds in aromatic heterocyclic compounds in DMSO?

A first-principle method has been successfully developed for the prediction of pKa values of aromatic heterocyclic compounds in DMSO solution with a precision of 1.1 pKa units. Comparison of theoretical results and experimental data (where available) also shows excellent consistency. Armed with this useful approach, the pKa values for a series of aromatic heterocycles were calculated in DMSO. Moreover, a discussion of the relationships between hydrogen acidities and molecular structures is conducted for the first time (determinants of C-H acidities, substituent effects, and some practical use of dehydrometalation). These statistics could be useful for synthetic chemists to design proper routes for introduction of aromatic heterocyclic moiety, especially when dehydrometalation reactions are used.

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Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

Chemistry is an experimental science, and the best way to enjoy it and learn about it is performing experiments. Computed Properties of C7H5NO2S2. Introducing a new discovery about 27148-03-4, Name is Benzo[d]isothiazole-3(2H)-thione 1,1-dioxide

Thiosaccharinate binding to palladium(II) and platinum(II): Synthesis and molecular structures of sulfur-bound complexes [M(kappa1-tsac) 2(kappa2-diphosphane)]

Palladium(II) and platinum(II) thiosaccharinate complexes [M(kappa1-tsac)2{kappa2-Ph 2P(CH2)nPPh2}] (M = Pd, Pt; n = 1-4) have been prepared, palladium complexes from reaction of [Pd(tsac) 2]¡¤H2O with diphosphanes and platinum complexes from addition of thiosaccharin to [PtCl2{kappa2-Ph 2P(CH2)nPPh2}] in the presence of triethylamine. All complexes have been fully characterized and the crystal structures of [Pd(kappa1-tsac)2(kappa2- dppp)] (n = 3) and [Pt(kappa1-tsac)2(kappa 2-dppm)] (n = 1) have been determined confirming that thiosaccharinate ligands are S-bound. The larger ring complexes (n = 3, 4) are fluxional in solution being attributed to the conformational flexibility of the diphosphane backbones The bis(diphosphane) complexes, [M(kappa1- tsac)2(kappa1-dppm)2] (M = Pd, Pt), have also been prepared upon treatment of [Pd(tsac)2]¡¤H2O with two equivalents of dppm or addition of thiosaccharin to [Pt(kappa2-dppm)2]Cl2 in the presence of triethylamine in which the diphosphanes bind in a monodentate fashion. Both are highly fluxional in solution, changes in the 31P{1H} NMR spectra as a function of temperature being interpreted as the exchange of bound and unbound phosphorus atoms.

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Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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A survey of core replacements in indole-based HIV-1 attachment inhibitors

Indole- and azaindole-based glyoxylyl amide derivatives have been described as HIV-1 attachment inhibitors (AIs) that act by blocking the interaction between the viral gp120 coat protein and the human host cell CD4 receptor. As part of an effort to more deeply understand the role of the indole/azaindole heterocycle in the expression of antiviral activity, a survey of potential replacements was conducted using parallel synthesis methodology. The design and optimization was guided by a simple 2-dimensional overlay based on an overall planar topography between the indole/azaindole and C-7 substituents that had been deduced from structure-activity studies leading to the discovery of temsavir (3). 2-Substituted naphthalene- and quinoline-derived chemotypes emerged as the most interesting prototypes, with C-5 and C-6 substituents enhancing antiviral potency. Despite the fact that neither of these chemotypes incorporated a H-bond donor that has been shown to engage the side chain carboxylate of Asp113 in gp120, the antiviral potency of several analogues met or exceeded that of 3, demonstrating that engaging Asp113 is not a prerequisite for potent antiviral activity.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Carbene complexes derived from lithiated heterocycles, mainly azoles, by transmetallation

Heterocyclic carbene complex formation can be achieved by lithiation of CH-acidic azoles, transmetallation involving a variety of transition metal complexes and, finally, protonation or alkylation. This article describes the synthetic methodology involved with a special emphasis on unexpected or (presently) unusual features of the reactions or products. The procedure can be extended to allow carbene complex formation by reaction at remote heteroatoms and also for diorgano(carbene) complex formation. Certain azolyls do not substitute but add to coordinated carbonyls and the resulting anionic Fischer-type carbene complexes can function as bidentate ligands. With gold(I) as central metal, many azolyls as well as carbene complexes participate in homoleptic rearrangement.

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Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Azocalixarenes. 3: Synthesis and investigation of the absorption spectra of hetarylazo disperse dyes derived from calix[4]arene

Synthesis of some novel hetarylazocalix[4]arene dyes was achieved by diazotisation of six heterocyclic amines using nitrosyl sulphuric acid, coupling with calix[4]arene. The absorption spectra of the dyes are discussed, both the effect of varying pH and solvent upon the absorption ability of azocalixarenes. The hetarylazocalix[4]arene readily undergo acidic dissociation into the common anion in DMF and DMSO. Absorption maxima of the dyes showed large bathochromic effects in comparison with analogues dyes containing carbocyclic amine residue. The colour of the dyes is discussed with respect to the nature of the heterocyclic ring and substituents there in. Concentration effects on the visible absorption maxima of the dyes are also reported.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

272-16-2, Name is Benzo[d]isothiazole, belongs to isothiazole compound, is a common compound. Quality Control of Benzo[d]isothiazoleIn an article, once mentioned the new application about 272-16-2.

6-MEMBERED AROMATICS AS FACTOR XA INHIBITORS

The present application describes 6-membered aromatics of formula I: STR1 or pharmaceutically acceptable salt forms thereof, wherein D may be CH 2 NH 2 or C(=NH)NH 2, which are useful as inhibitors of factor Xa.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Meta-analysis of the core aroma components of grape and wine aroma

Wine aroma strongly influences wine quality, yet its composition and its evolution during the winemaking process are poorly understood. Volatile compounds that constitute wine aroma are traditionally divided into three classes according to their origin: grape, fermentation, and maturation aroma. We challenge this view with meta-analysis and review of grape and wine volatiles and their precursors from 82 profiling experiments. We compiled a list of 141 common grape and wine volatiles and quantitatively compared 43 of them. Our work offers insight into complex relationships between biosynthesis of aroma in grapes and the changes during the winemaking process. Monoterpenes are one of the largest and most researched wine aroma compounds. We show that their diversity in wines is mainly due to the oxidative metabolism of linalool in grapes. Furthermore, we demonstrate that most of the linalool produced in grapes is converted to these oxidized derivatives.

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Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

One of the major reasons for studying chemical kinetics is to use measurements of the macroscopic properties of a system, COA of Formula: C7H5NS, such as the rate of change in the concentration of reactants or products with time.In a article, mentioned the application of 272-16-2, Name is Benzo[d]isothiazole, molecular formula is C7H5NS

Screening of yeasts isolated from Baijiu environments for 2-phenylethanol production and optimization of production conditions

2-Phenylethanol (2-PE) with a pleasant rose-like odor is a valuable aroma compound used in many fields. 2-PE production by yeast is considered a promising alternative to chemical synthesis and extraction from natural materials. In this report, the strain YF1702 produced a significantly higher level of 2-PE when compared with other strains isolated from Baijiu-producing environments. According to morphological properties, physiological and biochemical characteristics, and 26S rDNA sequence analysis, strain YF1702 was identified as Pichia kudriavzevii. The optimal fermentation conditions of YF1702 for producing 2-PE were obtained by single-factor experiments, Plackett?Burman design, steepest ascent design, and response surface methodology. The optimal inoculation conditions for strain YF1702 were 50?g/L glucose, 6.0?g/L yeast extract, 10.7?g/L L-Phe, and 32?g/L Tween-60. The optimal fermentation conditions were pH 2.3, 26?C, 210?rpm shaking, an inoculum size of 0.4% (v/v), and a loading volume of 25.5?mL/250?mL for 56?h. Under these optimal conditions 2-PE production by YF1702 was 5.09?g/L. This strain has the potential to increase the content of 2-PE in Baijiu production and enhance the aroma characteristics of Baijiu.

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Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Discovering protein?ligand chalcogen bonding in the protein data bank using endocyclic sulfur-containing heterocycles as ligand search subsets

The chalcogen bond, the noncovalent, electrostatic attraction between covalently bonded atoms in group 16 and Lewis bases, is present in protein?ligand interactions based on X-ray structures deposited in the Protein Data Bank (PDB). Discovering protein?ligand chalcogen bonding in the PDB employed a strategy that focused on searching the database for protein complexes of five-membered, heterocyclic ligands containing endocyclic sulfur with endo electron-withdrawing groups (isothiazoles; thiazoles; 1,2,3-, 1,2.4-, 1,2,5-, 1,3,4-thiadiazoles) and thiophenes with exo electron-withdrawing groups, e.g., 2-chloro, 2-bromo, 2-amino, 2-alkylthio. Out of 930 ligands investigated, 33 or 3.5% have protein?ligand S—O interactions of which 31 are chalcogen bonds and two appear to be S—HO hydrogen bonds. The bond angles for some of the chalcogen bonds found in the PDB are less than 90, and an electrostatic model is proposed to explain this phenomenon.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

87691-88-1, Name is 3-Piperazinobenzisothiazole hydrochloride, belongs to isothiazole compound, is a common compound. Product Details of 87691-88-1In an article, once mentioned the new application about 87691-88-1.

Processes and intermediates for preparing 3-(1-piperazinyl)-1,2-benzisothiazole

The present invention relates to processes for the preparation of 3-(1-piperazinyl)-1,2-benzoisothiazole or its pharmaceutically acceptable salt and to novel intermediates used in the process.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com