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

• ChemBase ID: 116325
• Molecular Formular: C14H12ClN3S
• Molecular Mass: 289.78318
• Monoisotopic Mass: 289.04404608
• SMILES: n1c(sc2c1c(c(cc2)Cl)C)NCc1cnccc1
• Canonical SMILES: Clc1ccc2c(c1C)nc(s2)NCc1cccnc1
• InChI: InChI=1S/C14H12ClN3S/c1-9-11(15)4-5-12-13(9)18-14(19-12)17-8-10-3-2-6-16-7-10/h2-7H,8H2,1H3,(H,17,18)
• InChIKey: KAOLODXYFKLPCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743216
• PubChem SID: 162100974
• PubChem CID: 42281708

CALCULATED PROPERTIES

• Acid pKa: 14.898716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.818663
• LogD (pH = 7.4): 3.8937078
• Log P: 3.8947666
• Molar Refractivity: 79.0975 cm^3
• Polarizability: 30.90754 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.4

Product Information

• Purity: 95+%