6-chloroimidazo[2,1-b][1,3]thiazole-5-sulfonamide

• ChemBase ID: 83189
• Molecular Formular: C5H4ClN3O2S2
• Molecular Mass: 237.68716
• Monoisotopic Mass: 236.94334606
• SMILES: n12c(c(nc1scc2)Cl)S(=O)(=O)N
• Canonical SMILES: Clc1nc2n(c1S(=O)(=O)N)ccs2
• InChI: InChI=1S/C5H4ClN3O2S2/c6-3-4(13(7,10)11)9-1-2-12-5(9)8-3/h1-2H,(H2,7,10,11)
• InChIKey: ZVRHRYRTZTWAHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloroimidazo[2,1-b][1,3]thiazole-5-sulfonamide
• IUPAC Traditional name: 6-chloroimidazo[2,1-b][1,3]thiazole-5-sulfonamide
• Synonyms: 6-chloro-imidazo[2,1-b]thiazole-5-sulfonic acid amide; 6-Chloro-imidazo[2,1-b]thiazole-5-sulphonic acid amide

Database IDs

• CAS Number: 112582-89-5
• MDL Number: MFCD03659721
• PubChem SID: 162070308
• PubChem CID: 2779839

CALCULATED PROPERTIES

• Acid pKa: 8.69013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30843967
• LogD (pH = 7.4): 0.28858736
• Log P: 0.3087
• Molar Refractivity: 60.7897 cm^3
• Polarizability: 19.539558 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%