2-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl}acetic acid , CAS No.955976-94-0

CAS: 955976-94-0 Cat. No.: M973788 Peso molecular: 367.35 PubChem CID: 1472821

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=NN(C(=C1)C(F)(F)F)C2=NC(=C(S2)CC(=O)O)C3=CC=CC=C3
• IUPAC Name: 2-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
• InChIKey: WSOPRNHDAVUOMT-UHFFFAOYSA-N
• INCHI: 1S/C16H12F3N3O2S/c1-9-7-12(16(17,18)19)22(21-9)15-20-14(10-5-3-2-4-6-10)11(25-15)8-13(23)24/h2-7H,8H2,1H3,(H,23,24)
• Isómeros SMILES: CC1=NN(C(=C1)C(F)(F)F)C2=NC(=C(S2)CC(=O)O)C3=CC=CC=C3
• PubChem CID: 1472821
• Peso molecular: 367.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,4,5-trisubstituted thiazoles
• Alternative Parents: Benzene and substituted derivatives Pyrazoles Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-thiazole - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Pyrazole - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.
• 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: 367.300 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 367.06 Da
• Monoisotopic Mass: 367.06 Da
• Topological Polar Surface Area: 96.300 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 488.000
• 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