(4Z)-1-(4-chloro-3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 230929
• Molecular Formular: C18H15ClN2O3S
• Molecular Mass: 374.8413
• Monoisotopic Mass: 374.04919103
• SMILES: N1(C(=N/C(=C\c2ccc(cc2)OC)/C1=O)S)c1cc(c(cc1)Cl)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/1\N=C(N(C1=O)c1ccc(c(c1)OC)Cl)S
• InChI: InChI=1S/C18H15ClN2O3S/c1-23-13-6-3-11(4-7-13)9-15-17(22)21(18(25)20-15)12-5-8-14(19)16(10-12)24-2/h3-10H,1-2H3,(H,20,25)/b15-9-
• InChIKey: PEMLSHWUBTXYQQ-DHDCSXOGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03951052
• PubChem SID: 164286839
• PubChem CID: 2375023

CALCULATED PROPERTIES

• Acid pKa: 5.827741
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0280375
• LogD (pH = 7.4): 3.1639032
• Log P: 4.180958
• Molar Refractivity: 100.7817 cm^3
• Polarizability: 38.33362 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.658

Product Information

• Purity: 95%