3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-phenyl-1,3-thiazolidin-4-one , CAS No.125298-50-2

CAS: 125298-50-2 Cat. No.: D1019457 Molecular Weight: 365.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N3C(SCC3=O)C4=CC=CC=C4
• IUPAC Name: 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-phenyl-1,3-thiazolidin-4-one
• InChIKey: GKASKXXLQNEWOZ-UHFFFAOYSA-N
• INCHI: 1S/C20H19N3O2S/c1-14-18(19(25)23(21(14)2)16-11-7-4-8-12-16)22-17(24)13-26-20(22)15-9-5-3-6-10-15/h3-12,20H,13H2,1-2H3
• Molecular Weight: 365.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Pyrazolones Benzene and substituted derivatives Vinylogous amides Thiazolidines Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Dialkylthioethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Monocyclic benzene moiety - Pyrazolinone - Benzenoid - Tertiary carboxylic acid amide - Thiazolidine - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Lactam - Thioether - Carboxylic acid derivative - Azacycle - Dialkylthioether - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl 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: 365.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 365.12 Da
• Monoisotopic Mass: 365.12 Da
• Topological Polar Surface Area: 69.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 608.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1