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

• ChemBase ID: 36789
• Molecular Formular: C16H11ClN2O2S
• Molecular Mass: 330.78874
• Monoisotopic Mass: 330.02297628
• SMILES: N1(C(=N/C(=C/c2cc(c(cc2)O)Cl)/C1=O)S)c1ccccc1
• Canonical SMILES: SC1=N/C(=C/c2ccc(c(c2)Cl)O)/C(=O)N1c1ccccc1
• InChI: InChI=1S/C16H11ClN2O2S/c17-12-8-10(6-7-14(12)20)9-13-15(21)19(16(22)18-13)11-4-2-1-3-5-11/h1-9,20H,(H,18,22)/b13-9+
• InChIKey: QRDCGTGWWMTBGN-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028042
• PubChem SID: 161000096
• PubChem CID: 25220422

CALCULATED PROPERTIES

• Acid pKa: 5.8788567
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0529575
• LogD (pH = 7.4): 3.0140889
• Log P: 4.192735
• Molar Refractivity: 89.8362 cm^3
• Polarizability: 33.894146 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false