(5Z)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 233450
• Molecular Formular: C18H16N2O3S
• Molecular Mass: 340.39624
• Monoisotopic Mass: 340.08816338
• SMILES: N1(C(=S)N/C(=C\c2ccc(cc2)OC)/C1=O)c1cc(OC)ccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/1\NC(=S)N(C1=O)c1cccc(c1)OC
• InChI: InChI=1S/C18H16N2O3S/c1-22-14-8-6-12(7-9-14)10-16-17(21)20(18(24)19-16)13-4-3-5-15(11-13)23-2/h3-11H,1-2H3,(H,19,24)/b16-10-
• InChIKey: RUBYIPYOTFDGLZ-YBEGLDIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: (5Z)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
• Synonyms: (5Z)-5-(4-methoxybenzylidene)-3-(3-methoxyphenyl)-2-thioxoimidazolidin-4-one

Database IDs

• MDL Number: MFCD03961603
• PubChem SID: 164289360
• PubChem CID: 2378244

CALCULATED PROPERTIES

• Acid pKa: 10.731961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1336606
• LogD (pH = 7.4): 3.1334643
• Log P: 3.1336644
• Molar Refractivity: 97.3191 cm^3
• Polarizability: 37.19824 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.738

Product Information

• Purity: 95%