2-[(3-Chlorophenyl)amino]-1,3-thiazole-4-carboxylic acid , CAS No.1172445-60-1

CAS: 1172445-60-1 Cat. No.: C1238687 Molecular Weight: 254.7 PubChem CID: 42876704

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)Cl)NC2=NC(=CS2)C(=O)O
• IUPAC Name: 2-(3-chloroanilino)-1,3-thiazole-4-carboxylic acid
• InChIKey: YYSATCIKIHUSJE-UHFFFAOYSA-N
• INCHI: 1S/C10H7ClN2O2S/c11-6-2-1-3-7(4-6)12-10-13-8(5-16-10)9(14)15/h1-5H,(H,12,13)(H,14,15)
• Isomeric SMILES: C1=CC(=CC(=C1)Cl)NC2=NC(=CS2)C(=O)O
• PubChem CID: 42876704
• Molecular Weight: 254.7

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: Thiazolecarboxylic acids and derivatives
• Alternative Parents: Aniline and substituted anilines Chlorobenzenes 2,4-disubstituted thiazoles Aryl chlorides 2-amino-1,3-thiazoles Heteroaromatic compounds Amino acids Secondary amines Carboxylic acids Azacyclic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiazolecarboxylic acid or derivatives - Aniline or substituted anilines - 2,4-disubstituted 1,3-thiazole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - 1,3-thiazol-2-amine - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Secondary amine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organooxygen compound - Organic oxygen compound - Organic oxide - Organohalogen compound - Organochloride - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiazolecarboxylic acids and derivatives. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (or a derivative thereof).
• 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: 254.690 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 253.992 Da
• Monoisotopic Mass: 253.992 Da
• Topological Polar Surface Area: 90.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 267.000
• 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