N-[2-(1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide , CAS No.313662-76-9

CAS: 313662-76-9 Cat. No.: N1009766 Peso molecular: 320.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C(=C1)C2=NC3=CC=CC=C3S2)NC(=O)C4=CC=CO4
• IUPAC Name: N-[2-(1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide
• InChIKey: KOMGTTCJFZKXIR-UHFFFAOYSA-N
• INCHI: 1S/C18H12N2O2S/c21-17(15-9-5-11-22-15)19-13-7-2-1-6-12(13)18-20-14-8-3-4-10-16(14)23-18/h1-11H,(H,19,21)
• Peso molecular: 320.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Furanilides
            • Level7 2-furanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides - Furanilides
• Direct Parent: 2-furanilides
• Alternative Parents: Benzothiazoles Furoic acid and derivatives 2-heteroaryl carboxamides Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-furanilide - 1,3-benzothiazole - 2-heteroaryl carboxamide - Furoic acid or derivatives - Azole - Furan - Heteroaromatic compound - Thiazole - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-furanilides. These are aromatic heterocyclic compounds contaning a furan ring that is substituted at the 2-position with an anilide.
• 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: 320.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 320.062 Da
• Monoisotopic Mass: 320.062 Da
• Topological Polar Surface Area: 83.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 433.000
• 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