(5Z)-3-(5-chloro-2-methoxyphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 233413
• Molecular Formular: C16H13ClN2O2S2
• Molecular Mass: 364.86962
• Monoisotopic Mass: 364.01069735
• SMILES: N1(C(=S)N/C(=C\c2c(ccs2)C)/C1=O)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1N1C(=S)N/C(=C\c2sccc2C)/C1=O)Cl
• InChI: InChI=1S/C16H13ClN2O2S2/c1-9-5-6-23-14(9)8-11-15(20)19(16(22)18-11)12-7-10(17)3-4-13(12)21-2/h3-8H,1-2H3,(H,18,22)/b11-8-
• InChIKey: YNZILFHFEMSWTC-FLIBITNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-3-(5-chloro-2-methoxyphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: (5Z)-3-(5-chloro-2-methoxyphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
• Synonyms: (5Z)-3-(5-chloro-2-methoxyphenyl)-5-[(3-methylthien-2-yl)methylene]-2-thioxoimidazolidin-4-one

Database IDs

• MDL Number: MFCD03960514
• PubChem SID: 164289323
• PubChem CID: 2374151

CALCULATED PROPERTIES

• Acid pKa: 10.691081
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.321679
• LogD (pH = 7.4): 4.321463
• Log P: 4.321683
• Molar Refractivity: 97.5918 cm^3
• Polarizability: 36.975334 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.817

Product Information

• Purity: 95%