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

• ChemBase ID: 252127
• Molecular Formular: C13H9FN2O2S
• Molecular Mass: 276.2861632
• Monoisotopic Mass: 276.03687676
• SMILES: c12n(cc(n1)c1ccc(cc1)F)c(CC(=O)O)cs2
• Canonical SMILES: OC(=O)Cc1csc2n1cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C13H9FN2O2S/c14-9-3-1-8(2-4-9)11-6-16-10(5-12(17)18)7-19-13(16)15-11/h1-4,6-7H,5H2,(H,17,18)
• InChIKey: KRIIMUBXSVTNPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 878259-69-9
• MDL Number: MFCD06761607
• PubChem SID: 164308037
• PubChem CID: 7479672

CALCULATED PROPERTIES

• Acid pKa: 4.422505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.212009
• LogD (pH = 7.4): -0.5501435
• Log P: 2.1176941
• Molar Refractivity: 79.6781 cm^3
• Polarizability: 26.81296 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.481

Product Information

• Purity: 95%