(E)-2-((4-chlorophenyl)imino)-5-(3-(trifluoromethyl)benzyl)thiazolidin-4-one , CAS No.301687-72-9

CAS: 301687-72-9 Cat. No.: E1276576 Molecular Weight: 384.8

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)C(F)(F)F)CC2C(=O)NC(=NC3=CC=C(C=C3)Cl)S2
• IUPAC Name: 2-(4-chlorophenyl)imino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
• InChIKey: MGJFLAHLODASKL-UHFFFAOYSA-N
• INCHI: 1S/C17H12ClF3N2OS/c18-12-4-6-13(7-5-12)22-16-23-15(24)14(25-16)9-10-2-1-3-11(8-10)17(19,20)21/h1-8,14H,9H2,(H,22,23,24)
• Molecular Weight: 384.8

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Aniline and substituted anilines Chlorobenzenes Aryl chlorides Thiazolines N-acylimines Isothioureas Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds Organochlorides Organofluorides Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Meta-thiazoline - Isothiourea - N-acylimine - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Alkyl fluoride - Carbonyl group - Organooxygen compound - Alkyl halide - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 384.800 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 384.031 Da
• Monoisotopic Mass: 384.031 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 521.000
• 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