2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

• ChemBase ID: 228797
• Molecular Formular: C12H8BrNO3S2
• Molecular Mass: 358.23082
• Monoisotopic Mass: 356.91289712
• SMILES: N1(C(=S)S/C(=C\c2ccc(Br)cc2)/C1=O)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=S)S/C(=C\c2ccc(cc2)Br)/C1=O
• InChI: InChI=1S/C12H8BrNO3S2/c13-8-3-1-7(2-4-8)5-9-11(17)14(6-10(15)16)12(18)19-9/h1-5H,6H2,(H,15,16)/b9-5-
• InChIKey: VQEGBPLWBGWJNY-UITAMQMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• IUPAC Traditional name: [(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• Synonyms: [5-(4-Bromo-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-acetic acid

Database IDs

• MDL Number: MFCD00572371
• PubChem SID: 164284707
• PubChem CID: 1375829

CALCULATED PROPERTIES

• Acid pKa: 3.570534
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2864698
• LogD (pH = 7.4): -0.14285594
• Log P: 3.2102406
• Molar Refractivity: 82.816 cm^3
• Polarizability: 31.584505 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.29

Product Information

• Purity: 95%