2'-(4-Phenyl-thiazol-2-ylcarbamoyl)-biphenyl-2-carboxylic acid , CAS No.325822-15-9

CAS: 325822-15-9 Cat. No.: P967908 Peso molecular: 400.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC=CC=C3C4=CC=CC=C4C(=O)O
• IUPAC Name: 2-[2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzoic acid
• InChIKey: GOCHUQCXRYFVHY-UHFFFAOYSA-N
• INCHI: 1S/C23H16N2O3S/c26-21(25-23-24-20(14-29-23)15-8-2-1-3-9-15)18-12-6-4-10-16(18)17-11-5-7-13-19(17)22(27)28/h1-14H,(H,27,28)(H,24,25,26)
• Peso molecular: 400.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Benzoic acids Benzamides Benzoyl derivatives 2,4-disubstituted thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenyl - Benzamide - Benzoic acid or derivatives - Benzoic acid - Benzoyl - 2,4-disubstituted 1,3-thiazole - Azole - Heteroaromatic compound - Thiazole - Secondary carboxylic acid amide - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

Propiedades químicas y físicas

• Peso molecular: 400.500 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 400.088 Da
• Monoisotopic Mass: 400.088 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 580.000
• 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