2-Imino-5-(3-(trifluoromethyl)benzyl)thiazolidin-4-one , CAS No.301687-76-3

CAS: 301687-76-3 Cat. No.: I1007318 Molecular Weight: 274.260

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)C(F)(F)F)CC2C(=O)N=C(S2)N
• IUPAC Name: 2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-one
• InChIKey: QBMUNWSYJPAZEW-UHFFFAOYSA-N
• INCHI: 1S/C11H9F3N2OS/c12-11(13,14)7-3-1-2-6(4-7)5-8-9(17)16-10(15)18-8/h1-4,8H,5H2,(H2,15,16,17)
• Molecular Weight: 274.260

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: Thiazolines N-acylimines Isothioureas Propargyl-type 1,3-dipolar organic compounds Carboxylic acids and derivatives Carboximidamides Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Meta-thiazoline - Isothiourea - N-acylimine - Carboxylic acid derivative - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Amine - Carbonyl group - Alkyl fluoride - Hydrocarbon derivative - 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: 274.260 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 274.039 Da
• Monoisotopic Mass: 274.039 Da
• Topological Polar Surface Area: 80.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 370.000
• 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