1-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}ethan-1-one

• ChemBase ID: 113386
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: c12n(c(c(n1)C)C(=O)C)ccs2
• Canonical SMILES: CC(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C8H8N2OS/c1-5-7(6(2)11)10-3-4-12-8(10)9-5/h3-4H,1-2H3
• InChIKey: UOGOENQNMWUIRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}ethan-1-one
• IUPAC Traditional name: 1-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}ethanone
• Synonyms: 1-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)ethanone

Database IDs

• CAS Number: 57738-11-1
• MDL Number: MFCD00775054
• PubChem SID: 162098801
• PubChem CID: 5056872

CALCULATED PROPERTIES

• Acid pKa: 15.944697
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.08647925
• LogD (pH = 7.4): 0.087388396
• Log P: 0.0874
• Molar Refractivity: 58.3842 cm^3
• Polarizability: 17.524734 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Partition Coefficient: 0.295
• Hydrophobicity(logP): 1.241

Product Information

• Purity: 95%; 95+%