3-Oxo-N-2-thiazolylbutanamide , CAS No.705-87-3

CAS: 705-87-3 Cat. No.: O1066501 Peso molecular: 184.22 Número EC: 635-325-2 PubChem CID: 12811

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(=O)CC(=O)NC1=NC=CS1
• IUPAC Name: 3-oxo-N-(1,3-thiazol-2-yl)butanamide
• InChIKey: IWMDVLIESVGDLX-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2O2S/c1-5(10)4-6(11)9-7-8-2-3-12-7/h2-3H,4H2,1H3,(H,8,9,11)
• Isómeros SMILES: CC(=O)CC(=O)NC1=NC=CS1
• PubChem CID: 12811
• Peso molecular: 184.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass N-arylamides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: N-arylamides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylamides
• Alternative Parents: Fatty amides 1,3-dicarbonyl compounds Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Ketones Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylamide - Fatty amide - 1,3-dicarbonyl compound - Fatty acyl - Heteroaromatic compound - Azole - Thiazole - Secondary carboxylic acid amide - Ketone - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carbonyl group - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl 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

Propiedades químicas y físicas

• Peso molecular: 184.220 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 184.031 Da
• Monoisotopic Mass: 184.031 Da
• Topological Polar Surface Area: 87.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 196.000
• 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