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

• ChemBase ID: 83723
• Molecular Formular: C9H5BrClNOS2
• Molecular Mass: 322.6291
• Monoisotopic Mass: 320.86844547
• SMILES: N1(c2ccc(cc2)Cl)C(=S)SC(C1=O)Br
• Canonical SMILES: Clc1ccc(cc1)N1C(=S)SC(C1=O)Br
• InChI: InChI=1S/C9H5BrClNOS2/c10-7-8(13)12(9(14)15-7)6-3-1-5(11)2-4-6/h1-4,7H
• InChIKey: XMMXHLICWLXFBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00178879
• PubChem SID: 162070840
• PubChem CID: 2780811

CALCULATED PROPERTIES

• Acid pKa: 16.865316
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.349132
• LogD (pH = 7.4): 4.349132
• Log P: 4.349132
• Molar Refractivity: 70.2425 cm^3
• Polarizability: 27.503548 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true