({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methylidene)amino acetate

• ChemBase ID: 86644
• Molecular Formular: C8H6ClN3O2S
• Molecular Mass: 243.67014
• Monoisotopic Mass: 242.98692513
• SMILES: n1c2n(ccs2)c(c1Cl)/C=N/OC(=O)C
• Canonical SMILES: CC(=O)O/N=C/c1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C8H6ClN3O2S/c1-5(13)14-10-4-6-7(9)11-8-12(6)2-3-15-8/h2-4H,1H3
• InChIKey: IPQYXNLNDLHWAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methylidene)amino acetate
• IUPAC Traditional name: ({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methylidene)amino acetate
• Synonyms: 5-{[(acetyloxy)imino]methyl}-6-chloroimidazo[2,1-b][1,3]thiazole

Database IDs

• MDL Number: MFCD00203407
• PubChem SID: 162073760
• PubChem CID: 9583113

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6132796
• LogD (pH = 7.4): 1.6132997
• Log P: 1.6133
• Molar Refractivity: 68.8132 cm^3
• Polarizability: 21.145172 Å^3
• Polar Surface Area: 55.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true