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

• ChemBase ID: 33796
• Molecular Formular: C12H7FN2O2S
• Molecular Mass: 262.2595832
• Monoisotopic Mass: 262.02122669
• SMILES: n12c(nc(c2)c2ccc(cc2)F)scc1C(=O)O
• Canonical SMILES: OC(=O)c1csc2n1cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C12H7FN2O2S/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: GCNWDWHBNVVHBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 912770-37-7
• MDL Number: MFCD08689402
• PubChem SID: 160997103
• PubChem CID: 25219365

CALCULATED PROPERTIES

• Acid pKa: 3.5555327
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2993014
• LogD (pH = 7.4): -1.1479152
• Log P: 1.9752235
• Molar Refractivity: 75.6267 cm^3
• Polarizability: 24.974428 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