6-ethoxy-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 116315
• Molecular Formular: C15H15N3OS
• Molecular Mass: 285.3641
• Monoisotopic Mass: 285.09358312
• SMILES: c1(nc2c(s1)cc(cc2)OCC)NCc1cnccc1
• Canonical SMILES: CCOc1ccc2c(c1)sc(n2)NCc1cccnc1
• InChI: InChI=1S/C15H15N3OS/c1-2-19-12-5-6-13-14(8-12)20-15(18-13)17-10-11-4-3-7-16-9-11/h3-9H,2,10H2,1H3,(H,17,18)
• InChIKey: QFBIDTSJFVTNDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-ethoxy-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 6-ethoxy-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11986770
• PubChem SID: 162100907
• PubChem CID: 33678386

CALCULATED PROPERTIES

• Acid pKa: 14.528028
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.898906
• LogD (pH = 7.4): 2.9753602
• Log P: 2.9764373
• Molar Refractivity: 80.4633 cm^3
• Polarizability: 31.635885 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.85

Product Information

• Purity: 95+%