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

• ChemBase ID: 117614
• Molecular Formular: C14H13N3S2
• Molecular Mass: 287.40312
• Monoisotopic Mass: 287.05508943
• SMILES: c1(nc2c(s1)cc(SC)cc2)NCc1cnccc1
• Canonical SMILES: CSc1ccc2c(c1)sc(n2)NCc1cccnc1
• InChI: InChI=1S/C14H13N3S2/c1-18-11-4-5-12-13(7-11)19-14(17-12)16-9-10-3-2-6-15-8-10/h2-8H,9H2,1H3,(H,16,17)
• InChIKey: ZJKYPMFDEJRQGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631789
• PubChem SID: 162090062
• PubChem CID: 45496609

CALCULATED PROPERTIES

• Acid pKa: 14.44628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3301394
• LogD (pH = 7.4): 3.404468
• Log P: 3.4055178
• Molar Refractivity: 82.0104 cm^3
• Polarizability: 32.1747 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.152

Product Information

• Purity: 95+%