6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid

• ChemBase ID: 114523
• Molecular Formular: C14H12N2O3S
• Molecular Mass: 288.32168
• Monoisotopic Mass: 288.05686325
• SMILES: c12n(c(c(s1)C(=O)O)C)cc(n2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cn2c(n1)sc(c2C)C(=O)O
• InChI: InChI=1S/C14H12N2O3S/c1-8-12(13(17)18)20-14-15-11(7-16(8)14)9-3-5-10(19-2)6-4-9/h3-7H,1-2H3,(H,17,18)
• InChIKey: YVGSXXYSEUJPIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11221793
• PubChem SID: 162100616
• PubChem CID: 50742565

CALCULATED PROPERTIES

• Acid pKa: 2.8239517
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0735837
• LogD (pH = 7.4): -1.2386806
• Log P: 1.6025932
• Molar Refractivity: 86.9298 cm^3
• Polarizability: 29.562372 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.805

Product Information

• Purity: 95+%