(5Z)-3-[4-(difluoromethoxy)phenyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 233432
• Molecular Formular: C19H16F2N2O4S
• Molecular Mass: 406.4031464
• Monoisotopic Mass: 406.07988444
• SMILES: N1(C(=S)N/C(=C\c2cc(c(cc2)O)OCC)/C1=O)c1ccc(OC(F)F)cc1
• Canonical SMILES: CCOc1cc(ccc1O)/C=C/1\NC(=S)N(C1=O)c1ccc(cc1)OC(F)F
• InChI: InChI=1S/C19H16F2N2O4S/c1-2-26-16-10-11(3-8-15(16)24)9-14-17(25)23(19(28)22-14)12-4-6-13(7-5-12)27-18(20)21/h3-10,18,24H,2H2,1H3,(H,22,28)/b14-9-
• InChIKey: FCTKYHHRNKCWPN-ZROIWOOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-3-[4-(difluoromethoxy)phenyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: (5Z)-3-[4-(difluoromethoxy)phenyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
• Synonyms: (5Z)-3-[4-(difluoromethoxy)phenyl]-5-(3-ethoxy-4-hydroxybenzylidene)-2-thioxoimidazolidin-4-one

Database IDs

• MDL Number: MFCD03961117
• PubChem SID: 164289342
• PubChem CID: 2376491

CALCULATED PROPERTIES

• Acid pKa: 9.724194
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.113638
• LogD (pH = 7.4): 4.111625
• Log P: 4.113665
• Molar Refractivity: 104.0575 cm^3
• Polarizability: 39.121216 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.976

Product Information

• Purity: 95%