N-(5-bromo-2-chloropyridin-3-yl)-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase ID: 86794
• Molecular Formular: C9H6BrClN4OS
• Molecular Mass: 333.59214
• Monoisotopic Mass: 331.91342151
• SMILES: n1nc(c(s1)C(=O)Nc1cc(cnc1Cl)Br)C
• Canonical SMILES: Brc1cnc(c(c1)NC(=O)c1snnc1C)Cl
• InChI: InChI=1S/C9H6BrClN4OS/c1-4-7(17-15-14-4)9(16)13-6-2-5(10)3-12-8(6)11/h2-3H,1H3,(H,13,16)
• InChIKey: GOYMLOSFIMPHFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromo-2-chloropyridin-3-yl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC Traditional name: N-(5-bromo-2-chloropyridin-3-yl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
• Synonyms: N5-(5-bromo-2-chloro-3-pyridyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide

Database IDs

• MDL Number: MFCD00833217
• PubChem SID: 162073910
• PubChem CID: 2800275

CALCULATED PROPERTIES

• Acid pKa: 7.3732643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2874904
• LogD (pH = 7.4): 2.0007973
• Log P: 2.29298
• Molar Refractivity: 71.5971 cm^3
• Polarizability: 25.87643 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true