(5E)-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one

• ChemBase ID: 231008
• Molecular Formular: C15H11ClN2O2S2
• Molecular Mass: 350.84304
• Monoisotopic Mass: 349.99504728
• SMILES: N1(C(=S)N/C(=C/c2sccc2)/C1=O)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1C(=S)N/C(=C/c2cccs2)/C1=O
• InChI: InChI=1S/C15H11ClN2O2S2/c1-20-13-5-4-9(7-11(13)16)18-14(19)12(17-15(18)21)8-10-3-2-6-22-10/h2-8H,1H3,(H,17,21)/b12-8+
• InChIKey: DCXQLKGEYLCUQG-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
• IUPAC Traditional name: (5E)-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
• Synonyms: 3-(3-Chloro-4-methoxy-phenyl)-5-thiophen-2-ylmethylene-2-thioxo-imidazolidin-4-one

Database IDs

• MDL Number: MFCD03964644
• PubChem SID: 164286918
• PubChem CID: 2384478

CALCULATED PROPERTIES

• Acid pKa: 10.701107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8082576
• LogD (pH = 7.4): 3.8080468
• Log P: 3.8082616
• Molar Refractivity: 92.5506 cm^3
• Polarizability: 35.245285 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.088

Product Information

• Purity: 95%