5,7-dimethyl-N-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 116282
• Molecular Formular: C15H15N3S
• Molecular Mass: 269.3647
• Monoisotopic Mass: 269.0986685
• SMILES: n1c(sc2c1cc(cc2C)C)NCc1ncccc1
• Canonical SMILES: Cc1cc(C)c2c(c1)nc(s2)NCc1ccccn1
• InChI: InChI=1S/C15H15N3S/c1-10-7-11(2)14-13(8-10)18-15(19-14)17-9-12-5-3-4-6-16-12/h3-8H,9H2,1-2H3,(H,17,18)
• InChIKey: CAHUJWLSLFJCJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-N-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5,7-dimethyl-N-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 5,7-dimethyl-N-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11986754
• PubChem SID: 162100902
• PubChem CID: 33678333

CALCULATED PROPERTIES

• Acid pKa: 14.229686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8581138
• LogD (pH = 7.4): 3.8852582
• Log P: 3.8856153
• Molar Refractivity: 78.8117 cm^3
• Polarizability: 30.822903 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.15

Product Information

• Purity: 95+%