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

• ChemBase ID: 116401
• Molecular Formular: C15H17ClN4S
• Molecular Mass: 320.84028
• Monoisotopic Mass: 320.08624524
• SMILES: n1c2c(c(ccc2sc1NCCn1nc(cc1C)C)Cl)C
• Canonical SMILES: Cc1cc(n(n1)CCNc1sc2c(n1)c(C)c(cc2)Cl)C
• InChI: InChI=1S/C15H17ClN4S/c1-9-8-10(2)20(19-9)7-6-17-15-18-14-11(3)12(16)4-5-13(14)21-15/h4-5,8H,6-7H2,1-3H3,(H,17,18)
• InChIKey: OTOABGNKUXGXOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631732
• PubChem SID: 162101736
• PubChem CID: 45496464

CALCULATED PROPERTIES

• Acid pKa: 15.368684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9418032
• LogD (pH = 7.4): 3.948394
• Log P: 3.9484785
• Molar Refractivity: 99.3754 cm^3
• Polarizability: 33.907955 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.002

Product Information

• Purity: 95+%