6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylic acid

• ChemBase ID: 35270
• Molecular Formular: C12H7ClN2O2S
• Molecular Mass: 278.71418
• Monoisotopic Mass: 277.99167615
• SMILES: n12c(nc(c2)c2ccc(cc2)Cl)scc1C(=O)O
• Canonical SMILES: OC(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H7ClN2O2S/c13-8-3-1-7(2-4-8)9-5-15-10(11(16)17)6-18-12(15)14-9/h1-6H,(H,16,17)
• InChIKey: SIZNLUSBLMONHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylic acid
• IUPAC Traditional name: 6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylic acid
• Synonyms: 6-(4-Chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylic acid

Database IDs

• CAS Number: 912770-34-4
• MDL Number: MFCD08689401
• PubChem SID: 160998577
• PubChem CID: 25219646

CALCULATED PROPERTIES

• Acid pKa: 3.5549428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6777703
• LogD (pH = 7.4): -0.76942855
• Log P: 2.3547788
• Molar Refractivity: 80.2151 cm^3
• Polarizability: 27.162014 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false