5-bromo-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

• ChemBase ID: 83724
• Molecular Formular: C10H8BrNO2S2
• Molecular Mass: 318.21002
• Monoisotopic Mass: 316.9179825
• SMILES: N1(c2ccc(cc2)OC)C(=S)SC(C1=O)Br
• Canonical SMILES: COc1ccc(cc1)N1C(=S)SC(C1=O)Br
• InChI: InChI=1S/C10H8BrNO2S2/c1-14-7-4-2-6(3-5-7)12-9(13)8(11)16-10(12)15/h2-5,8H,1H3
• InChIKey: YSUQJNQSJRCJNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC Traditional name: 5-bromo-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• Synonyms: 5-bromo-3-(4-methoxyphenyl)-2-thioxo-1,3-thiazolan-4-one

Database IDs

• MDL Number: MFCD00831391
• PubChem SID: 162070841
• PubChem CID: 2780813

CALCULATED PROPERTIES

• Acid pKa: 16.866518
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.587416
• LogD (pH = 7.4): 3.587416
• Log P: 3.587416
• Molar Refractivity: 71.9009 cm^3
• Polarizability: 28.108892 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true