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

• ChemBase ID: 36768
• Molecular Formular: C23H18N2O2S
• Molecular Mass: 386.46622
• Monoisotopic Mass: 386.10889883
• SMILES: N1(C(=N/C(=C/c2ccc(OCc3ccccc3)cc2)/C1=O)S)c1ccccc1
• Canonical SMILES: SC1=N/C(=C/c2ccc(cc2)OCc2ccccc2)/C(=O)N1c1ccccc1
• InChI: InChI=1S/C23H18N2O2S/c26-22-21(24-23(28)25(22)19-9-5-2-6-10-19)15-17-11-13-20(14-12-17)27-16-18-7-3-1-4-8-18/h1-15H,16H2,(H,24,28)/b21-15+
• InChIKey: YWQQQLJWDMNUCR-RCCKNPSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-{[4-(benzyloxy)phenyl]methylidene}-1-phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: (5E)-5-{[4-(benzyloxy)phenyl]methylidene}-3-phenyl-2-sulfanylimidazol-4-one
• Synonyms: (5E)-5-[4-(Benzyloxy)benzylidene]-2-mercapto-3-phenyl-3,5-dihydro-4H-imidazol-4-one

Database IDs

• MDL Number: MFCD12028021
• PubChem SID: 161000075
• PubChem CID: 19545919

CALCULATED PROPERTIES

• Acid pKa: 6.061837
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.3622856
• LogD (pH = 7.4): 4.5108976
• Log P: 5.459058
• Molar Refractivity: 114.1263 cm^3
• Polarizability: 43.522385 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false