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

• ChemBase ID: 86641
• Molecular Formular: C13H8ClN3O2S
• Molecular Mass: 305.73952
• Monoisotopic Mass: 305.00257519
• SMILES: n1c2n(ccs2)c(c1Cl)/C=N/OC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)O/N=C/c1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C13H8ClN3O2S/c14-11-10(17-6-7-20-13(17)16-11)8-15-19-12(18)9-4-2-1-3-5-9/h1-8H
• InChIKey: BQGQOZSPQOOAAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00203326
• PubChem SID: 162073757
• PubChem CID: 9583111

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9436793
• LogD (pH = 7.4): 3.9436998
• Log P: 3.9437
• Molar Refractivity: 89.4837 cm^3
• Polarizability: 28.752447 Å^3
• Polar Surface Area: 55.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true