2,4-dihydroxy-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide , CAS No.167565-14-2

CAS: 167565-14-2 Cat. No.: D1006116 Peso molecular: 287.300

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C(=C(C(=O)N2)C(=O)NC3=NC=CS3)O
• IUPAC Name: 4-hydroxy-2-oxo-N-(1,3-thiazol-2-yl)-1H-quinoline-3-carboxamide
• InChIKey: XQZTVKOKJKXPFB-UHFFFAOYSA-N
• INCHI: 1S/C13H9N3O3S/c17-10-7-3-1-2-4-8(7)15-11(18)9(10)12(19)16-13-14-5-6-20-13/h1-6H,(H,14,16,19)(H2,15,17,18)
• Peso molecular: 287.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Quinoline carboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Quinoline carboxamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline-3-carboxamides
• Alternative Parents: Hydroquinolones Hydroquinolines Pyridinecarboxylic acids and derivatives Hydroxypyridines Benzenoids Vinylogous amides Vinylogous acids Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxamide - Quinolone - Dihydroquinolone - Dihydroquinoline - Pyridine carboxylic acid or derivatives - Hydroxypyridine - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous amide - Vinylogous acid - Thiazole - Azole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinoline-3-carboxamides. These are quinolines in which the quinoline ring system is substituted by one carboxamide group at the 3-position.
• 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: 287.300 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 287.036 Da
• Monoisotopic Mass: 287.036 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 466.000
• 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