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

• ChemBase ID: 36748
• Molecular Formular: C17H14N2O2S
• Molecular Mass: 310.37026
• Monoisotopic Mass: 310.0775987
• SMILES: N1(C(=N/C(=C/c2ccc(cc2)OC)/C1=O)S)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)/C=C\1/N=C(N(C1=O)c1ccccc1)S
• InChI: InChI=1S/C17H14N2O2S/c1-21-14-9-7-12(8-10-14)11-15-16(20)19(17(22)18-15)13-5-3-2-4-6-13/h2-11H,1H3,(H,18,22)/b15-11+
• InChIKey: NSVSDYCWRPBVAF-RVDMUPIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-[(4-methoxyphenyl)methylidene]-1-phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: (5E)-5-[(4-methoxyphenyl)methylidene]-3-phenyl-2-sulfanylimidazol-4-one
• Synonyms: (5E)-2-Mercapto-5-(4-methoxybenzylidene)-3-phenyl-3,5-dihydro-4H-imidazol-4-one

Database IDs

• MDL Number: MFCD01848498
• PubChem SID: 161000055
• PubChem CID: 833498

CALCULATED PROPERTIES

• Acid pKa: 6.063225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.638084
• LogD (pH = 7.4): 2.7869046
• Log P: 3.7345846
• Molar Refractivity: 89.5137 cm^3
• Polarizability: 33.91494 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false