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

• ChemBase ID: 36736
• Molecular Formular: C16H11ClN2OS
• Molecular Mass: 314.78934
• Monoisotopic Mass: 314.02806166
• SMILES: N1(C(=N/C(=C/c2c(Cl)cccc2)/C1=O)S)c1ccccc1
• Canonical SMILES: SC1=N/C(=C/c2ccccc2Cl)/C(=O)N1c1ccccc1
• InChI: InChI=1S/C16H11ClN2OS/c17-13-9-5-4-6-11(13)10-14-15(20)19(16(21)18-14)12-7-2-1-3-8-12/h1-10H,(H,18,21)/b14-10+
• InChIKey: AJAIMVRIXHLBQV-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027994
• PubChem SID: 161000043
• PubChem CID: 1712089

CALCULATED PROPERTIES

• Acid pKa: 5.9668694
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3793116
• LogD (pH = 7.4): 3.517336
• Log P: 4.4963
• Molar Refractivity: 87.8553 cm^3
• Polarizability: 33.265804 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false