2,6-dichloro-N-(4,5-dihydro-1,3-thiazol-2-yl)pyridine-4-carboxamide

• ChemBase ID: 84426
• Molecular Formular: C9H7Cl2N3OS
• Molecular Mass: 276.14238
• Monoisotopic Mass: 274.96868822
• SMILES: N(C1=NCCS1)C(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)NC1=NCCS1
• InChI: InChI=1S/C9H7Cl2N3OS/c10-6-3-5(4-7(11)13-6)8(15)14-9-12-1-2-16-9/h3-4H,1-2H2,(H,12,14,15)
• InChIKey: BDRYXLCFNVDUJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N-(4,5-dihydro-1,3-thiazol-2-yl)pyridine-4-carboxamide
• IUPAC Traditional name: 2,6-dichloro-N-(4,5-dihydro-1,3-thiazol-2-yl)pyridine-4-carboxamide
• Synonyms: N4-(4,5-dihydro-1,3-thiazol-2-yl)-2,6-dichloroisonicotinamide

Database IDs

• MDL Number: MFCD00207359
• PubChem SID: 162071542
• PubChem CID: 2782082

CALCULATED PROPERTIES

• Acid pKa: 9.765558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4128034
• LogD (pH = 7.4): 2.4205384
• Log P: 2.4223135
• Molar Refractivity: 67.3849 cm^3
• Polarizability: 24.888714 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true