5,6-dimethyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 116252
• Molecular Formular: C15H15N3S
• Molecular Mass: 269.3647
• Monoisotopic Mass: 269.0986685
• SMILES: c1(nc2c(s1)cc(c(c2)C)C)NCc1cnccc1
• Canonical SMILES: Cc1cc2sc(nc2cc1C)NCc1cccnc1
• InChI: InChI=1S/C15H15N3S/c1-10-6-13-14(7-11(10)2)19-15(18-13)17-9-12-4-3-5-16-8-12/h3-8H,9H2,1-2H3,(H,17,18)
• InChIKey: YHUMVIIRTINZFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5,6-dimethyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 5,6-dimethyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD09743169
• PubChem SID: 162102220
• PubChem CID: 42281685

CALCULATED PROPERTIES

• Acid pKa: 14.541898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7199743
• LogD (pH = 7.4): 3.802981
• Log P: 3.8041434
• Molar Refractivity: 79.3339 cm^3
• Polarizability: 30.818768 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.19

Product Information

• Purity: 95+%