(E)-N-(3-allyl-4-phenyl-2-((3-(trifluoromethyl)phenyl)imino)-2,3-dihydrothiazol-5-yl)benzamide , CAS No.324070-09-9

CAS: 324070-09-9 Cat. No.: E1232972 Peso molecular: 479.5 Número EC: 165-504-6

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C=CCN1C(=C(SC1=NC2=CC=CC(=C2)C(F)(F)F)NC(=O)C3=CC=CC=C3)C4=CC=CC=C4
• IUPAC Name: N-[4-phenyl-3-prop-2-enyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]benzamide
• InChIKey: BOMRPPVYTSNLMT-UHFFFAOYSA-N
• INCHI: 1S/C26H20F3N3OS/c1-2-16-32-22(18-10-5-3-6-11-18)24(31-23(33)19-12-7-4-8-13-19)34-25(32)30-21-15-9-14-20(17-21)26(27,28)29/h2-15,17H,1,16H2,(H,31,33)
• Peso molecular: 479.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Benzamides Benzoyl derivatives Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Isothioureas Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - Benzoyl - Azole - Thiazole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Isothiourea - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxide - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Alkyl halide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl fluoride - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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: 479.500 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 479.128 Da
• Monoisotopic Mass: 479.128 Da
• Topological Polar Surface Area: 70.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 798.000
• 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