2-[4-(4-Chlorophenyl)-2-thiazolyl]ethanethioamide , CAS No.361373-09-3

CAS: 361373-09-3 Cat. No.: C945955 Molecular Weight: 268.800

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=CSC(=N2)CC(=S)N)Cl
• IUPAC Name: 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanethioamide
• InChIKey: XVCRXJQJSLVXCU-UHFFFAOYSA-N
• INCHI: 1S/C11H9ClN2S2/c12-8-3-1-7(2-4-8)9-6-16-11(14-9)5-10(13)15/h1-4,6H,5H2,(H2,13,15)
• Molecular Weight: 268.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,4-disubstituted thiazoles
• Alternative Parents: Chlorobenzenes Aryl chlorides Thioamides Heteroaromatic compounds Thiocarboxylic acid amides Azacyclic compounds Thiocarbonyl compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4-disubstituted 1,3-thiazole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Thioamide - Azacycle - Thiocarboxylic acid amide - Organochloride - Organohalogen compound - Thiocarbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at the positions 2 and 3.
• 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

Chemical and Physical Properties

• Molecular Weight: 268.800 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 267.99 Da
• Monoisotopic Mass: 267.99 Da
• Topological Polar Surface Area: 99.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 254.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1