4,5-dimethyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 116324
• Molecular Formular: C15H15N3S
• Molecular Mass: 269.3647
• Monoisotopic Mass: 269.0986685
• SMILES: n1c(sc2c1c(c(cc2)C)C)NCc1cnccc1
• Canonical SMILES: Cc1ccc2c(c1C)nc(s2)NCc1cccnc1
• InChI: InChI=1S/C15H15N3S/c1-10-5-6-13-14(11(10)2)18-15(19-13)17-9-12-4-3-7-16-8-12/h3-8H,9H2,1-2H3,(H,17,18)
• InChIKey: BCSLLUULHUYBNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4,5-dimethyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 4,5-dimethyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11986774
• PubChem SID: 162100973
• PubChem CID: 33678399

CALCULATED PROPERTIES

• Acid pKa: 14.892748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7178247
• LogD (pH = 7.4): 3.802953
• Log P: 3.8041434
• Molar Refractivity: 79.3339 cm^3
• Polarizability: 30.81993 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.11

Product Information

• Purity: 95+%