(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 36746
• Molecular Formular: C18H16N2O3S
• Molecular Mass: 340.39624
• Monoisotopic Mass: 340.08816338
• SMILES: N1(C(=N/C(=C/c2cc(c(cc2)OC)OC)/C1=O)S)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)/C=C\1/N=C(N(C1=O)c1ccccc1)S
• InChI: InChI=1S/C18H16N2O3S/c1-22-15-9-8-12(11-16(15)23-2)10-14-17(21)20(18(24)19-14)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,19,24)/b14-10+
• InChIKey: YCHBBPYKSIETDT-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08134961
• PubChem SID: 161000053
• PubChem CID: 5760176

CALCULATED PROPERTIES

• Acid pKa: 6.0149436
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4705691
• LogD (pH = 7.4): 2.6130407
• Log P: 3.576913
• Molar Refractivity: 95.9769 cm^3
• Polarizability: 36.433777 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false