2-{[2-(4-bromophenyl)-1,3-thiazol-4-yl]sulfanyl}acetic acid

• ChemBase ID: 266180
• Molecular Formular: C11H8BrNO2S2
• Molecular Mass: 330.22072
• Monoisotopic Mass: 328.9179825
• SMILES: n1c(scc1SCC(=O)O)c1ccc(cc1)Br
• Canonical SMILES: OC(=O)CSc1csc(n1)c1ccc(cc1)Br
• InChI: InChI=1S/C11H8BrNO2S2/c12-8-3-1-7(2-4-8)11-13-9(5-17-11)16-6-10(14)15/h1-5H,6H2,(H,14,15)
• InChIKey: USGLBUWNEBSWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-bromophenyl)-1,3-thiazol-4-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[2-(4-bromophenyl)-1,3-thiazol-4-yl]sulfanyl}acetic acid
• Synonyms: 2-{[2-(4-bromophenyl)-1,3-thiazol-4-yl]sulfanyl}acetic acid

Database IDs

• MDL Number: MFCD15209608
• PubChem SID: 164322090
• PubChem CID: 47002614

CALCULATED PROPERTIES

• Acid pKa: 4.1345897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.433338
• LogD (pH = 7.4): 0.73750424
• Log P: 3.8148856
• Molar Refractivity: 83.2954 cm^3
• Polarizability: 28.51017 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 3.79

Product Information

• Purity: 95%