(4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-1-phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 36735
• Molecular Formular: C16H10ClFN2OS
• Molecular Mass: 332.7798032
• Monoisotopic Mass: 332.01863985
• SMILES: N1(C(=N/C(=C/c2c(Cl)cccc2F)/C1=O)S)c1ccccc1
• Canonical SMILES: SC1=N/C(=C/c2c(F)cccc2Cl)/C(=O)N1c1ccccc1
• InChI: InChI=1S/C16H10ClFN2OS/c17-12-7-4-8-13(18)11(12)9-14-15(21)20(16(22)19-14)10-5-2-1-3-6-10/h1-9H,(H,19,22)/b14-9+
• InChIKey: YJTDRLFZQQMCQW-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-1-phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-phenyl-2-sulfanylimidazol-4-one
• Synonyms: (5E)-5-(2-Chloro-6-fluorobenzylidene)-2-mercapto-3-phenyl-3,5-dihydro-4H-imidazol-4-one

Database IDs

• MDL Number: MFCD12027993
• PubChem SID: 161000042
• PubChem CID: 2185471

CALCULATED PROPERTIES

• Acid pKa: 5.7788773
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.471538
• LogD (pH = 7.4): 3.6104357
• Log P: 4.6390023
• Molar Refractivity: 88.0717 cm^3
• Polarizability: 32.955666 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false