2-(3,4-dimethoxyphenyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine

• ChemBase ID: 122379
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: n1c(sc2c1CCNC2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c(s1)CNCC2
• InChI: InChI=1S/C14H16N2O2S/c1-17-11-4-3-9(7-12(11)18-2)14-16-10-5-6-15-8-13(10)19-14/h3-4,7,15H,5-6,8H2,1-2H3
• InChIKey: ROFDDJOPTGSOJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine
• Synonyms: 2-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine

Database IDs

• PubChem SID: 162216732
• PubChem CID: 16394900

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7524129
• LogD (pH = 7.4): 0.8955106
• Log P: 2.1019664
• Molar Refractivity: 85.0583 cm^3
• Polarizability: 29.65052 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true