(5Z)-3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 231010
• Molecular Formular: C15H11ClN2O3S
• Molecular Mass: 334.77744
• Monoisotopic Mass: 334.0178909
• SMILES: N1(C(=S)N/C(=C\c2occc2)/C1=O)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1C(=S)N/C(=C\c2ccco2)/C1=O
• InChI: InChI=1S/C15H11ClN2O3S/c1-20-13-5-4-9(7-11(13)16)18-14(19)12(17-15(18)22)8-10-3-2-6-21-10/h2-8H,1H3,(H,17,22)/b12-8-
• InChIKey: OBQRMOKADOPOKI-WQLSENKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: (5Z)-3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
• Synonyms: 3-(3-Chloro-4-methoxy-phenyl)-5-furan-2-ylmethylene-2-thioxo-imidazolidin-4-one

Database IDs

• MDL Number: MFCD03955545
• PubChem SID: 164286920
• PubChem CID: 5684981

CALCULATED PROPERTIES

• Acid pKa: 10.660966
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9556227
• LogD (pH = 7.4): 2.9553914
• Log P: 2.955627
• Molar Refractivity: 88.0516 cm^3
• Polarizability: 33.464176 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.618

Product Information

• Purity: 95%