(4E)-4-[(2,6-dichlorophenyl)methylidene]-1-phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 36742
• Molecular Formular: C16H10Cl2N2OS
• Molecular Mass: 349.2344
• Monoisotopic Mass: 347.98908931
• SMILES: N1(C(=N/C(=C/c2c(Cl)cccc2Cl)/C1=O)S)c1ccccc1
• Canonical SMILES: SC1=N/C(=C/c2c(Cl)cccc2Cl)/C(=O)N1c1ccccc1
• InChI: InChI=1S/C16H10Cl2N2OS/c17-12-7-4-8-13(18)11(12)9-14-15(21)20(16(22)19-14)10-5-2-1-3-6-10/h1-9H,(H,19,22)/b14-9+
• InChIKey: QRUHCDZYSQJKFF-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-[(2,6-dichlorophenyl)methylidene]-1-phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: (5E)-5-[(2,6-dichlorophenyl)methylidene]-3-phenyl-2-sulfanylimidazol-4-one
• Synonyms: (5E)-5-(2,6-Dichlorobenzylidene)-2-mercapto-3-phenyl-3,5-dihydro-4H-imidazol-4-one

Database IDs

• MDL Number: MFCD12028000
• PubChem SID: 161000049
• PubChem CID: 25220404

CALCULATED PROPERTIES

• Acid pKa: 5.778735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.932837
• LogD (pH = 7.4): 4.0717463
• Log P: 5.100345
• Molar Refractivity: 92.6601 cm^3
• Polarizability: 35.157303 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false