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

• ChemBase ID: 116313
• Molecular Formular: C15H15N3S
• Molecular Mass: 269.3647
• Monoisotopic Mass: 269.0986685
• SMILES: c1(nc2c(s1)cc(cc2)CC)NCc1cnccc1
• Canonical SMILES: CCc1ccc2c(c1)sc(n2)NCc1cccnc1
• InChI: InChI=1S/C15H15N3S/c1-2-11-5-6-13-14(8-11)19-15(18-13)17-10-12-4-3-7-16-9-12/h3-9H,2,10H2,1H3,(H,17,18)
• InChIKey: DHNQZUAVJZIJDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986769
• PubChem SID: 162101502
• PubChem CID: 33678382

CALCULATED PROPERTIES

• Acid pKa: 14.485554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6584723
• LogD (pH = 7.4): 3.7342227
• Log P: 3.7352905
• Molar Refractivity: 78.8937 cm^3
• Polarizability: 30.900173 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.33

Product Information

• Purity: 95+%