(5E)-5-(2-fluorobenzylidene)-2-mercapto-3-phenyl-3,5-dihydro-4H-imidazol-4-one , CAS No.324073-82-7

CAS: 324073-82-7 Cat. No.: E1278718 PubChem CID: 5760175

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=CC=C3F)NC2=S
• IUPAC Name: (5E)-5-[(2-fluorophenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
• InChIKey: WKOCWJGBOWRSHS-GXDHUFHOSA-N
• INCHI: 1S/C16H11FN2OS/c17-13-9-5-4-6-11(13)10-14-15(20)19(16(21)18-14)12-7-2-1-3-8-12/h1-10H,(H,18,21)/b14-10+
• Isomeric SMILES: C1=CC=C(C=C1)N2C(=O)/C(=C\C3=CC=CC=C3F)/NC2=S
• PubChem CID: 5760175

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Imidazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylimidazolidines
• Alternative Parents: N-phenylthioureas Alpha amino acids and derivatives Fluorobenzenes Imidazolidinones Aryl fluorides Thioureas Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylimidazolidine - Alpha-amino acid or derivatives - N-phenylthiourea - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Imidazolidinone - Thiourea - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by 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

Chemical and Physical Properties

• Molecular Weight: 298.300 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 298.058 Da
• Monoisotopic Mass: 298.058 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 459.000
• 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