(5E)-3-(2,4-dichlorobenzoyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 231702
• Molecular Formular: C18H12Cl2N2O4S
• Molecular Mass: 423.26988
• Monoisotopic Mass: 421.98948323
• SMILES: N1(C(=S)N/C(=C/c2cc(c(cc2)O)OC)/C1=O)C(=O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: COc1cc(ccc1O)/C=C\1/NC(=S)N(C1=O)C(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C18H12Cl2N2O4S/c1-26-15-7-9(2-5-14(15)23)6-13-17(25)22(18(27)21-13)16(24)11-4-3-10(19)8-12(11)20/h2-8,23H,1H3,(H,21,27)/b13-6+
• InChIKey: JTUFODURIPWXFG-AWNIVKPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-3-(2,4-dichlorobenzoyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: (5E)-3-(2,4-dichlorobenzoyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
• Synonyms: 3-(2,4-Dichloro-benzoyl)-5-(4-hydroxy-3-methoxy-benzylidene)-2-thioxo-imidazolidin-4-one

Database IDs

• MDL Number: MFCD03978450
• PubChem SID: 164287612
• PubChem CID: 5927706

CALCULATED PROPERTIES

• Acid pKa: 9.757033
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.156984
• LogD (pH = 7.4): 4.155116
• Log P: 4.1570077
• Molar Refractivity: 108.0085 cm^3
• Polarizability: 40.83149 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.079

Product Information

• Purity: 95%