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

• ChemBase ID: 283093
• Molecular Formular: C7H5ClN2OS
• Molecular Mass: 200.6454
• Monoisotopic Mass: 199.98111147
• SMILES: n1c(c(n2c1scc2)C(=O)C)Cl
• Canonical SMILES: CC(=O)c1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C7H5ClN2OS/c1-4(11)5-6(8)9-7-10(5)2-3-12-7/h2-3H,1H3
• InChIKey: NFZUUAPVPDUAPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441737
• PubChem SID: 180668624
• PubChem CID: 54595612

CALCULATED PROPERTIES

• Acid pKa: 15.201014
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.80549514
• LogD (pH = 7.4): 0.8054999
• Log P: 0.8055
• Molar Refractivity: 59.6588 cm^3
• Polarizability: 17.807037 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.404

Product Information

• Purity: 95%