3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanoic acid

• ChemBase ID: 117361
• Molecular Formular: C15H14N2O3S
• Molecular Mass: 302.34826
• Monoisotopic Mass: 302.07251332
• SMILES: c12n(cc(n1)c1ccc(cc1)OC)c(cs2)CCC(=O)O
• Canonical SMILES: COc1ccc(cc1)c1cn2c(n1)scc2CCC(=O)O
• InChI: InChI=1S/C15H14N2O3S/c1-20-12-5-2-10(3-6-12)13-8-17-11(4-7-14(18)19)9-21-15(17)16-13/h2-3,5-6,8-9H,4,7H2,1H3,(H,18,19)
• InChIKey: OMOMZIIGCIEAFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanoic acid
• IUPAC Traditional name: 3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanoic acid
• Synonyms: 3-[6-(4-Methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanoic acid

Database IDs

• MDL Number: MFCD11007774
• PubChem SID: 162102033
• PubChem CID: 27443698

CALCULATED PROPERTIES

• Acid pKa: 4.6215405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3048652
• LogD (pH = 7.4): -0.48082945
• Log P: 2.0589166
• Molar Refractivity: 90.6799 cm^3
• Polarizability: 31.47607 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.318

Product Information

• Purity: 95+%