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

CAS: 23509-49-1 Cat. No.: W422762 Fórmula: C₁₇H₁₂ClNOS₂ Peso molecular: 345.87 Número EC: 165-299-3 PubChem CID: 1565789

CALIDAD & PUREZA 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

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

Especificaciones

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Propiedades del producto

ALogP

5.295

Enlace rotable

3

Nombres e identificadores

Pubchem Sid

528767768

Sonrisas canónicas

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-

Isómeros SMILES

C1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CC=C(C=C3)Cl)/SC2=S

PubChem CID

1565789

Peso molecular

345.87

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• DMSO (mM) Solubilidad máxima: 10
• Peso molecular: 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