2-chloro-N-{4H,5H-naphtho[1,2-d][1,3]thiazol-2-yl}pyridine-3-carboxamide

• ChemBase ID: 84692
• Molecular Formular: C17H12ClN3OS
• Molecular Mass: 341.81468
• Monoisotopic Mass: 341.0389607
• SMILES: n1c(NC(=O)c2cccnc2Cl)sc2c1c1c(cccc1)CC2
• Canonical SMILES: O=C(c1cccnc1Cl)Nc1sc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C17H12ClN3OS/c18-15-12(6-3-9-19-15)16(22)21-17-20-14-11-5-2-1-4-10(11)7-8-13(14)23-17/h1-6,9H,7-8H2,(H,20,21,22)
• InChIKey: MSFAJJXSJDGSQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{4H,5H-naphtho[1,2-d][1,3]thiazol-2-yl}pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-{4H,5H-naphtho[1,2-d][1,3]thiazol-2-yl}pyridine-3-carboxamide
• Synonyms: N3-(4,5-dihydronaphtho[1,2-d][1,3]thiazol-2-yl)-2-chloronicotinamide

Database IDs

• MDL Number: MFCD00831749
• PubChem SID: 162071808
• PubChem CID: 2794854

CALCULATED PROPERTIES

• Acid pKa: 8.761311
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7431273
• LogD (pH = 7.4): 4.725795
• Log P: 4.743355
• Molar Refractivity: 92.9649 cm^3
• Polarizability: 35.514618 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true