2-chloro-N-{7-methoxy-4H,5H-naphtho[1,2-d][1,3]thiazol-2-yl}pyridine-3-carboxamide

• ChemBase ID: 84691
• Molecular Formular: C18H14ClN3O2S
• Molecular Mass: 371.84066
• Monoisotopic Mass: 371.04952538
• SMILES: n1c(NC(=O)c2cccnc2Cl)sc2c1c1c(cc(cc1)OC)CC2
• Canonical SMILES: COc1ccc2c(c1)CCc1c2nc(s1)NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C18H14ClN3O2S/c1-24-11-5-6-12-10(9-11)4-7-14-15(12)21-18(25-14)22-17(23)13-3-2-8-20-16(13)19/h2-3,5-6,8-9H,4,7H2,1H3,(H,21,22,23)
• InChIKey: AWJDHYRUSSITLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{7-methoxy-4H,5H-naphtho[1,2-d][1,3]thiazol-2-yl}pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-{7-methoxy-4H,5H-naphtho[1,2-d][1,3]thiazol-2-yl}pyridine-3-carboxamide
• Synonyms: N3-(7-Methoxy-4,5-dihydronaphtho[1,2-d][1,3]thiazol-2-yl)-2-chloronicotinamide

Database IDs

• MDL Number: MFCD00831748
• PubChem SID: 162071807
• PubChem CID: 2794853

CALCULATED PROPERTIES

• Acid pKa: 8.762489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.585457
• LogD (pH = 7.4): 4.56817
• Log P: 4.5856833
• Molar Refractivity: 99.4281 cm^3
• Polarizability: 38.04206 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful