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

• ChemBase ID: 117363
• Molecular Formular: C12H10N2O2S2
• Molecular Mass: 278.35
• Monoisotopic Mass: 278.01836957
• SMILES: c12n(cc(n1)c1sccc1)c(cs2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1csc2n1cc(n2)c1cccs1
• InChI: InChI=1S/C12H10N2O2S2/c15-11(16)4-3-8-7-18-12-13-9(6-14(8)12)10-2-1-5-17-10/h1-2,5-7H,3-4H2,(H,15,16)
• InChIKey: AXKNESMPWJGWTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11007776
• PubChem SID: 162102673
• PubChem CID: 27555436

CALCULATED PROPERTIES

• Acid pKa: 4.5224023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.90862125
• LogD (pH = 7.4): -0.877073
• Log P: 1.769014
• Molar Refractivity: 81.1066 cm^3
• Polarizability: 27.655886 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.542

Product Information

• Purity: 95+%