2-hydroxy-N-(1,3-thiazol-2-yl)nicotinamide , CAS No.887582-00-5

CAS: 887582-00-5 Cat. No.: H955768 Molecular Weight: 221.240

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CNC(=O)C(=C1)C(=O)NC2=NC=CS2
• IUPAC Name: 2-oxo-N-(1,3-thiazol-2-yl)-1H-pyridine-3-carboxamide
• InChIKey: UBNOMSNBXDRBFA-UHFFFAOYSA-N
• INCHI: 1S/C9H7N3O2S/c13-7-6(2-1-3-10-7)8(14)12-9-11-4-5-15-9/h1-5H,(H,10,13)(H,11,12,14)
• Molecular Weight: 221.240

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives
        • Level5 Pyridinecarboxamides
          • Level6 Nicotinamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Pyridinecarboxamides
• Direct Parent: Nicotinamides
• Alternative Parents: Pyridinones Dihydropyridines Vinylogous amides Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nicotinamide - Dihydropyridine - Pyridinone - Hydropyridine - Azole - Heteroaromatic compound - Vinylogous amide - Thiazole - Secondary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group.
• 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: 221.240 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 221.026 Da
• Monoisotopic Mass: 221.026 Da
• Topological Polar Surface Area: 99.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 351.000
• 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