5-bromo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

• ChemBase ID: 83722
• Molecular Formular: C9H6BrNOS2
• Molecular Mass: 288.18404
• Monoisotopic Mass: 286.90741782
• SMILES: N1(c2ccccc2)C(=S)SC(C1=O)Br
• Canonical SMILES: S=C1SC(C(=O)N1c1ccccc1)Br
• InChI: InChI=1S/C9H6BrNOS2/c10-7-8(12)11(9(13)14-7)6-4-2-1-3-5-6/h1-5,7H
• InChIKey: QWHGNRKVCULNMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00178877
• PubChem SID: 162070839
• PubChem CID: 180566

CALCULATED PROPERTIES

• Acid pKa: 16.865294
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7450874
• LogD (pH = 7.4): 3.7450874
• Log P: 3.7450874
• Molar Refractivity: 65.4377 cm^3
• Polarizability: 25.553247 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true