5-bromo-2-(4-chlorophenyl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 290384
• Molecular Formular: C10H5BrClNO2S
• Molecular Mass: 318.5742
• Monoisotopic Mass: 316.89128909
• SMILES: O=C(c1c(Br)sc(c2ccc(Cl)cc2)n1)O
• Canonical SMILES: Clc1ccc(cc1)c1sc(c(n1)C(=O)O)Br
• InChI: InChI=1S/C10H5BrClNO2S/c11-8-7(10(14)15)13-9(16-8)5-1-3-6(12)4-2-5/h1-4H,(H,14,15)
• InChIKey: RNCWNWFLLSSJKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(4-chlorophenyl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-(4-chlorophenyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 5-Bromo-2-(4-chlorophenyl)thiazole-4-carboxylic acid

Database IDs

• CAS Number: 52041-97-1
• PubChem SID: 180675915
• PubChem CID: 53217045

CALCULATED PROPERTIES

• Acid pKa: 3.0704434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8407689
• LogD (pH = 7.4): 0.773383
• Log P: 4.239035
• Molar Refractivity: 74.8397 cm^3
• Polarizability: 25.657621 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%