6-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-methyl-1,3-benzothiazol-2-amine

• ChemBase ID: 116400
• Molecular Formular: C15H17ClN4S
• Molecular Mass: 320.84028
• Monoisotopic Mass: 320.08624524
• SMILES: n1c(sc2c1c(cc(c2)Cl)C)NCCn1nc(cc1C)C
• Canonical SMILES: Clc1cc(C)c2c(c1)sc(n2)NCCn1nc(cc1C)C
• InChI: InChI=1S/C15H17ClN4S/c1-9-6-12(16)8-13-14(9)18-15(21-13)17-4-5-20-11(3)7-10(2)19-20/h6-8H,4-5H2,1-3H3,(H,17,18)
• InChIKey: DRWSGZCVEQUWIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-methyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-methyl-1,3-benzothiazol-2-amine
• Synonyms: 6-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-methyl-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD16631731
• PubChem SID: 162101549
• PubChem CID: 45496463

CALCULATED PROPERTIES

• Acid pKa: 15.311943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9407275
• LogD (pH = 7.4): 3.9483802
• Log P: 3.9484785
• Molar Refractivity: 99.3754 cm^3
• Polarizability: 33.907097 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.078

Product Information

• Purity: 95+%