84863-83-2

Basic information

• Product Name: 2,3-DICHLORO-THIOBENZAMIDE
• Synonyms: 2,3-DICHLORO-THIOBENZAMIDE;2,3-DICHLOROBENZENE-1-CARBOTHIOAMIDE;2,3-dichlorobenzothioamide
• CAS NO: 84863-83-2
• Molecular Formula: C₇H₅Cl₂NS
• Molecular Weight: 206.09
• Mol File: 84863-83-2.mol
• Article Data: 1

Chemical Properties

• Melting Point: 123-126°C
• Boiling Point: 327.7 °C at 760 mmHg
• Flash Point: 152 °C
• Appearance: /
• Density: 1.473 g/cm³
• Vapor Pressure: 0.000199mmHg at 25°C
• Refractive Index: 1.669
• PKA: 11.89±0.29(Predicted)
• CAS DataBase Reference: 2,3-DICHLORO-THIOBENZAMIDE(CAS DataBase Reference)
• NIST Chemistry Reference: 2,3-DICHLORO-THIOBENZAMIDE(84863-83-2)
• EPA Substance Registry System: 2,3-DICHLORO-THIOBENZAMIDE(84863-83-2)

Safety Data

• Hazard Codes: Xn
• Statements: 22-36/37/38-36
• Safety Statements: 22-26-36/37/39
• RIDADR: UN2811
• WGK Germany: 3
• HazardClass: 6.1
• PackingGroup: III
• Hazardous Substances Data: 84863-83-2(Hazardous Substances Data)

Usage

General Description

2,3-Dichloro-thiobenzamide is a chemical compound with the molecular formula C7H5Cl2NOS. It is a crystalline solid with a white to light beige color and a slightly pungent odor. 2,3-DICHLORO-THIOBENZAMIDE is commonly used as a pesticide and herbicide, specifically as a pre-emergent herbicide. It works by inhibiting the growth of weeds and unwanted plants by disrupting certain metabolic processes. 2,3-Dichloro-thiobenzamide is considered to be moderately toxic and may cause irritation or harm to the eyes, skin, and respiratory system. It should be handled and used with appropriate precautions and safety measures to prevent exposure.

InChI:InChI=1/C7H5Cl2NS/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H2,10,11)

Upstream product

• 5980-24-5 2,3-dichlorobenzamide 

Downstream Products

• 257876-07-6 2-(2,3-dichlorophenyl)thiazole-4-carboxylic acid 
• 1334212-44-0 3,5-bis(2,3-dichlorophenyl)-1,2,4-thiadiazole 
• 84864-12-0 3-[2-(2,3-Dichloro-phenyl)-thiazol-4-yl]-4-hydroxy-pyrrole-2,5-dione 
• 78743-10-9 2-[2-(2,3-Dichloro-phenyl)-thiazol-4-yl]-acetamide 
• 1415718-88-5 C₁₆H₁₁Cl₂NOS 
• 78782-93-1 [2-(2,3-Dichloro-phenyl)-thiazol-4-yl]-acetic acid ethyl ester 

Relevant articles and documents

Chemical validation of a druggable site on Hsp27/HSPB1 using in silico solvent mapping and biophysical methods

Destabilizing mutations in small heat shock proteins (sHsps) are linked to multiple diseases; however, sHsps are conformationally dynamic, lack enzymatic function and have no endogenous chemical ligands. These factors render sHsps as classically “undruggable” targets and make it particularly challenging to identify molecules that might bind and stabilize them. To explore potential solutions, we designed a multi-pronged screening workflow involving a combination of computational and biophysical ligand-discovery platforms. Using the core domain of the sHsp family member Hsp27/HSPB1 (Hsp27c) as a target, we applied mixed solvent molecular dynamics (MixMD) to predict three possible binding sites, which we confirmed using NMR-based solvent mapping. Using this knowledge, we then used NMR spectroscopy to carry out a fragment-based drug discovery (FBDD) screen, ultimately identifying two fragments that bind to one of these sites. A medicinal chemistry effort improved the affinity of one fragment by ~50-fold (16 μM), while maintaining good ligand efficiency (~0.32 kcal/mol/non-hydrogen atom). Finally, we found that binding to this site partially restored the stability of disease-associated Hsp27 variants, in a redox-dependent manner. Together, these experiments suggest a new and unexpected binding site on Hsp27, which might be exploited to build chemical probes.