3-(4-Thiophen-2-yl-thiazol-2-ylamino)-benzoic acid , CAS No.103755-01-7

CAS: 103755-01-7 Cat. No.: T1263534 Peso molecular: 302.37 PubChem CID: 704314

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)NC2=NC(=CS2)C3=CC=CS3)C(=O)O
• IUPAC Name: 3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]benzoic acid
• InChIKey: KFKBKYMILRZNTL-UHFFFAOYSA-N
• INCHI: 1S/C14H10N2O2S2/c17-13(18)9-3-1-4-10(7-9)15-14-16-11(8-20-14)12-5-2-6-19-12/h1-8H,(H,15,16)(H,17,18)
• Isómeros SMILES: C1=CC(=CC(=C1)NC2=NC(=CS2)C3=CC=CS3)C(=O)O
• PubChem CID: 704314
• Peso molecular: 302.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzoic acids
• Alternative Parents: Benzoic acids Aniline and substituted anilines Benzoyl derivatives 2,4-disubstituted thiazoles 2-amino-1,3-thiazoles Thiophenes Heteroaromatic compounds Amino acids Secondary amines Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzoic acid - Benzoic acid - Benzoyl - Aniline or substituted anilines - 2,4-disubstituted 1,3-thiazole - 1,3-thiazol-2-amine - Azole - Heteroaromatic compound - Thiazole - Thiophene - Amino acid or derivatives - Amino acid - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Secondary amine - Organoheterocyclic compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the 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

Propiedades químicas y físicas

• Peso molecular: 302.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 302.018 Da
• Monoisotopic Mass: 302.018 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 356.000
• 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