beta-Oxo-N-phenyl-2-(phenylamino)-5-thiazolepropanamide - ≥90% , CAS No.338976-84-4

CAS: 338976-84-4 Cat. No.: B957914 Molecular Weight: 337.4 PubChem CID: 3817063

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)NC2=NC=C(S2)C(=O)CC(=O)NC3=CC=CC=C3
• IUPAC Name: 3-(2-anilino-1,3-thiazol-5-yl)-3-oxo-N-phenylpropanamide
• InChIKey: MMNKSRJIQRZXPD-UHFFFAOYSA-N
• INCHI: 1S/C18H15N3O2S/c22-15(11-17(23)20-13-7-3-1-4-8-13)16-12-19-18(24-16)21-14-9-5-2-6-10-14/h1-10,12H,11H2,(H,19,21)(H,20,23)
• Isomeric SMILES: C1=CC=C(C=C1)NC2=NC=C(S2)C(=O)CC(=O)NC3=CC=CC=C3
• PubChem CID: 3817063
• Molecular Weight: 337.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: N-arylamides Aryl alkyl ketones Aniline and substituted anilines 2,5-disubstituted thiazoles Fatty amides 2-amino-1,3-thiazoles 1,3-dicarbonyl compounds Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Secondary amines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Anilide - N-arylamide - Aryl ketone - Aryl alkyl ketone - Aniline or substituted anilines - 2,5-disubstituted 1,3-thiazole - 1,3-thiazol-2-amine - Fatty amide - Fatty acyl - 1,3-dicarbonyl compound - Heteroaromatic compound - Azole - Thiazole - Carboxamide group - Ketone - Secondary carboxylic acid amide - Amino acid or derivatives - Secondary amine - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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: 337.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 337.088 Da
• Monoisotopic Mass: 337.088 Da
• Topological Polar Surface Area: 99.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 434.000
• 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