(4E)-1-benzoyl-4-(phenylmethylidene)-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 231538
• Molecular Formular: C17H12N2O2S
• Molecular Mass: 308.35438
• Monoisotopic Mass: 308.06194863
• SMILES: N1(C(=N/C(=C/c2ccccc2)/C1=O)S)C(=O)c1ccccc1
• Canonical SMILES: SC1=N/C(=C/c2ccccc2)/C(=O)N1C(=O)c1ccccc1
• InChI: InChI=1S/C17H12N2O2S/c20-15(13-9-5-2-6-10-13)19-16(21)14(18-17(19)22)11-12-7-3-1-4-8-12/h1-11H,(H,18,22)/b14-11+
• InChIKey: QGEFLPAGQLANGH-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-1-benzoyl-4-(phenylmethylidene)-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: (5E)-3-benzoyl-5-(phenylmethylidene)-2-sulfanylimidazol-4-one
• Synonyms: 3-Benzoyl-5-benzylidene-2-mercapto-3,5-dihydro-imidazol-4-one

Database IDs

• MDL Number: MFCD03984482
• PubChem SID: 164287448
• PubChem CID: 5938152

CALCULATED PROPERTIES

• Acid pKa: 6.23008
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7850342
• LogD (pH = 7.4): 2.969775
• Log P: 3.853404
• Molar Refractivity: 88.6126 cm^3
• Polarizability: 33.105534 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.768

Product Information

• Purity: 95%