WAY-296734 - 10mM in DMSO , CAS No.23509-49-1

CAS: 23509-49-1 Cat. No.: W422762 Molecular Weight: 345.87 EC Number: 165-299-3 PubChem CID: 1565789

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Inhibitors of Hepatitis C NS5b RNA Polymerase; NS5B HCV polymerase inhibitors; Antimicrobial activity;

Specifications

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Product Properties

• ALogP: 5.295
• Rotatable Bond: 3

Names and Identifiers

• Pubchem Sid: 528767768
• Canonical Smiles: C1=CC=C(C=C1)CN2C(=O)C(=CC3=CC=C(C=C3)Cl)SC2=S
• IUPAC Name: (5Z)-3-benzyl-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• InChIKey: SXKLQIXSAPAAII-GDNBJRDFSA-N
• INCHI: 1S/C17H12ClNOS2/c18-14-8-6-12(7-9-14)10-15-16(20)19(17(21)22-15)11-13-4-2-1-3-5-13/h1-10H,11H2/b15-10-
• Isomeric SMILES: C1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CC=C(C=C3)Cl)/SC2=S
• PubChem CID: 1565789
• Molecular Weight: 345.87

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Thiazolidinethiones Aryl chlorides Cyclic dithiocarbamic acid esters Carboxylic acids and derivatives Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chlorobenzene - Aryl chloride - Aryl halide - Thiazolidinethione - Cyclic dithiocarbamic acid ester - Thiazolidine - Dithiocarbamic acid ester - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Organopnictogen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 345.900 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 345.005 Da
• Monoisotopic Mass: 345.005 Da
• Topological Polar Surface Area: 77.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 465.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1