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

• ChemBase ID: 36780
• Molecular Formular: C16H12N2O3S
• Molecular Mass: 312.34308
• Monoisotopic Mass: 312.05686325
• SMILES: N1(C(=N/C(=C/c2cc(c(cc2)O)O)/C1=O)S)c1ccccc1
• Canonical SMILES: SC1=N/C(=C/c2ccc(c(c2)O)O)/C(=O)N1c1ccccc1
• InChI: InChI=1S/C16H12N2O3S/c19-13-7-6-10(9-14(13)20)8-12-15(21)18(16(22)17-12)11-4-2-1-3-5-11/h1-9,19-20H,(H,17,22)/b12-8+
• InChIKey: IYLXAOKJWRWHTO-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028033
• PubChem SID: 161000087
• PubChem CID: 25220414

CALCULATED PROPERTIES

• Acid pKa: 6.0168524
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1791532
• LogD (pH = 7.4): 2.3133702
• Log P: 3.285125
• Molar Refractivity: 87.0123 cm^3
• Polarizability: 32.611465 Å^3
• Polar Surface Area: 73.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false