AC1Lpfd1 , CAS No.324544-18-5

CAS: 324544-18-5 Cat. No.: A1242932 Formule: C₂₀H₁₇N₃O₂S₃ Poids moléculaire: 427.56 PubChem CID: 1286539

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Specifications

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Noms et identifiants

• Sourires canoniques: CC1=C(SC=C1)C=C2C(=O)N(C(=S)S2)C3=C(N(N(C3=O)C4=CC=CC=C4)C)C
• IUPAC Name: (5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• InChIKey: UEATZPFCOWJWHA-WJDWOHSUSA-N
• INCHI: 1S/C20H17N3O2S3/c1-12-9-10-27-15(12)11-16-18(24)22(20(26)28-16)17-13(2)21(3)23(19(17)25)14-7-5-4-6-8-14/h4-11H,1-3H3/b16-11-
• Isomères SMILES: CC1=C(SC=C1)/C=C\2/C(=O)N(C(=S)S2)C3=C(N(N(C3=O)C4=CC=CC=C4)C)C
• PubChem CID: 1286539
• Poids moléculaire: 427.56

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Thiazolidinethiones Pyrazolones Benzene and substituted derivatives Vinylogous amides Thiophenes Heteroaromatic compounds Lactams Carboxylic acids and derivatives Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Monocyclic benzene moiety - Pyrazolinone - Thiazolidinethione - Benzenoid - Thiazolidine - Thiophene - Vinylogous amide - Heteroaromatic compound - Lactam - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - 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

Propriétés chimiques et physiques

• Poids moléculaire: 427.600 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 427.048 Da
• Monoisotopic Mass: 427.048 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 773.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1