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

• ChemBase ID: 36770
• Molecular Formular: C16H11BrN2OS
• Molecular Mass: 359.24034
• Monoisotopic Mass: 357.97754598
• SMILES: N1(C(=N/C(=C/c2ccc(Br)cc2)/C1=O)S)c1ccccc1
• Canonical SMILES: Brc1ccc(cc1)/C=C\1/N=C(N(C1=O)c1ccccc1)S
• InChI: InChI=1S/C16H11BrN2OS/c17-12-8-6-11(7-9-12)10-14-15(20)19(16(21)18-14)13-4-2-1-3-5-13/h1-10H,(H,18,21)/b14-10+
• InChIKey: LOJLSHOLYBISMP-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028023
• PubChem SID: 161000077
• PubChem CID: 2236307

CALCULATED PROPERTIES

• Acid pKa: 5.94166
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5380864
• LogD (pH = 7.4): 3.6745348
• Log P: 4.6610084
• Molar Refractivity: 90.6733 cm^3
• Polarizability: 34.10889 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