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

• ChemBase ID: 116404
• Molecular Formular: C14H14F2N4S
• Molecular Mass: 308.3495664
• Monoisotopic Mass: 308.09072391
• SMILES: n1c2c(sc1NCCn1nc(cc1C)C)cc(cc2F)F
• Canonical SMILES: Fc1cc(F)c2c(c1)sc(n2)NCCn1nc(cc1C)C
• InChI: InChI=1S/C14H14F2N4S/c1-8-5-9(2)20(19-8)4-3-17-14-18-13-11(16)6-10(15)7-12(13)21-14/h5-7H,3-4H2,1-2H3,(H,17,18)
• InChIKey: JHJFMQNSMODGFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631735
• PubChem SID: 162101523
• PubChem CID: 45496467

CALCULATED PROPERTIES

• Acid pKa: 15.24156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1132665
• LogD (pH = 7.4): 3.1163764
• Log P: 3.1164162
• Molar Refractivity: 89.9622 cm^3
• Polarizability: 29.66865 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.494

Product Information

• Purity: 95+%