4,7-dimethoxy-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 116321
• Molecular Formular: C15H15N3O2S
• Molecular Mass: 301.3635
• Monoisotopic Mass: 301.08849774
• SMILES: c12c(sc(n1)NCc1cnccc1)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1sc(n2)NCc1cccnc1)OC
• InChI: InChI=1S/C15H15N3O2S/c1-19-11-5-6-12(20-2)14-13(11)18-15(21-14)17-9-10-4-3-7-16-8-10/h3-8H,9H2,1-2H3,(H,17,18)
• InChIKey: MTHXZSDELLIGNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethoxy-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4,7-dimethoxy-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 4,7-dimethoxy-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11986772
• PubChem SID: 162101892
• PubChem CID: 33678394

CALCULATED PROPERTIES

• Acid pKa: 15.542221
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3875966
• LogD (pH = 7.4): 2.4609213
• Log P: 2.4619582
• Molar Refractivity: 82.1779 cm^3
• Polarizability: 32.32331 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.43

Product Information

• Purity: 95+%