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

• ChemBase ID: 117463
• Molecular Formular: C14H11ClN2O2S
• Molecular Mass: 306.76734
• Monoisotopic Mass: 306.02297628
• SMILES: c12n(cc(n1)c1ccc(cc1)Cl)c(cs2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1csc2n1cc(n2)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H11ClN2O2S/c15-10-3-1-9(2-4-10)12-7-17-11(5-6-13(18)19)8-20-14(17)16-12/h1-4,7-8H,5-6H2,(H,18,19)
• InChIKey: WEUAGUQHELGNDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653155
• PubChem SID: 162102080
• PubChem CID: 33679665

CALCULATED PROPERTIES

• Acid pKa: 4.6121273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.066487
• LogD (pH = 7.4): 0.28104684
• Log P: 2.8282738
• Molar Refractivity: 89.0215 cm^3
• Polarizability: 30.839691 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.954

Product Information

• Purity: 95+%