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

• ChemBase ID: 252160
• Molecular Formular: C11H8N2O2S2
• Molecular Mass: 264.32342
• Monoisotopic Mass: 264.00271951
• SMILES: c12n(cc(n1)c1sccc1)c(CC(=O)O)cs2
• Canonical SMILES: OC(=O)Cc1csc2n1cc(n2)c1cccs1
• InChI: InChI=1S/C11H8N2O2S2/c14-10(15)4-7-6-17-11-12-8(5-13(7)11)9-2-1-3-16-9/h1-3,5-6H,4H2,(H,14,15)
• InChIKey: XWSSFCNLPSHTJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 878259-87-1
• MDL Number: MFCD06810707
• PubChem SID: 164308070
• PubChem CID: 16227107

CALCULATED PROPERTIES

• Acid pKa: 4.475647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60527223
• LogD (pH = 7.4): -1.1756967
• Log P: 1.5000125
• Molar Refractivity: 76.3516 cm^3
• Polarizability: 25.823236 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.22

Product Information

• Purity: 95%