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

• ChemBase ID: 250031
• Molecular Formular: C18H16N2O2S
• Molecular Mass: 324.39684
• Monoisotopic Mass: 324.09324876
• SMILES: N1(C(=S)N/C(=C\c2ccc(cc2)OC)/C1=O)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/1\NC(=S)N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C18H16N2O2S/c1-22-15-9-7-13(8-10-15)11-16-17(21)20(18(23)19-16)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,19,23)/b16-11-
• InChIKey: SDVYYIHPBINTNA-WJDWOHSUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07366348
• PubChem SID: 164305941
• PubChem CID: 6235528

CALCULATED PROPERTIES

• Acid pKa: 11.25888
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3578496
• LogD (pH = 7.4): 3.357791
• Log P: 3.3578503
• Molar Refractivity: 95.6909 cm^3
• Polarizability: 36.543118 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.52

Product Information

• Purity: 95%