(5Z)-5-(2H-1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 231066
• Molecular Formular: C18H14N2O3S
• Molecular Mass: 338.38036
• Monoisotopic Mass: 338.07251332
• SMILES: N1(C(=S)N/C(=C\c2cc3c(OCO3)cc2)/C1=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1C(=S)N/C(=C\c2ccc3c(c2)OCO3)/C1=O
• InChI: InChI=1S/C18H14N2O3S/c1-11-2-5-13(6-3-11)20-17(21)14(19-18(20)24)8-12-4-7-15-16(9-12)23-10-22-15/h2-9H,10H2,1H3,(H,19,24)/b14-8-
• InChIKey: RVZSJPLTIWLRMU-ZSOIEALJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-5-(2H-1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: (5Z)-5-(2H-1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
• Synonyms: 5-Benzo[1,3]dioxol-5-ylmethylene-2-thioxo-3-p-tolyl-imidazolidin-4-one

Database IDs

• MDL Number: MFCD03956551
• PubChem SID: 164286976
• PubChem CID: 5680202

CALCULATED PROPERTIES

• Acid pKa: 10.73216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5856578
• LogD (pH = 7.4): 3.5854619
• Log P: 3.5856616
• Molar Refractivity: 95.2008 cm^3
• Polarizability: 36.38953 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.964

Product Information

• Purity: 95%