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

• ChemBase ID: 36761
• Molecular Formular: C22H16N2OS
• Molecular Mass: 356.44024
• Monoisotopic Mass: 356.09833414
• SMILES: N1(C(=N/C(=C/c2ccc(c3ccccc3)cc2)/C1=O)S)c1ccccc1
• Canonical SMILES: SC1=N/C(=C/c2ccc(cc2)c2ccccc2)/C(=O)N1c1ccccc1
• InChI: InChI=1S/C22H16N2OS/c25-21-20(23-22(26)24(21)19-9-5-2-6-10-19)15-16-11-13-18(14-12-16)17-7-3-1-4-8-17/h1-15H,(H,23,26)/b20-15+
• InChIKey: GZCOCKSRYYNFEH-HMMYKYKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-1-phenyl-4-[(4-phenylphenyl)methylidene]-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: (5E)-3-phenyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylimidazol-4-one
• Synonyms: (5E)-5-(Biphenyl-4-ylmethylene)-2-mercapto-3-phenyl-3,5-dihydro-4H-imidazol-4-one

Database IDs

• MDL Number: MFCD12028015
• PubChem SID: 161000068
• PubChem CID: 25220407

CALCULATED PROPERTIES

• Molar Refractivity: 108.1867 cm^3
• Polarizability: 42.436527 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• Acid pKa: 6.225127
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.470396
• LogD (pH = 7.4): 4.6537714
• Log P: 5.539481

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false