4,6-difluoro-N-[3-(1H-imidazol-1-yl)propyl]-1,3-benzothiazol-2-amine

• ChemBase ID: 116356
• Molecular Formular: C13H12F2N4S
• Molecular Mass: 294.3229864
• Monoisotopic Mass: 294.07507384
• SMILES: n1c2c(sc1NCCCn1cncc1)cc(cc2F)F
• Canonical SMILES: Fc1cc(F)c2c(c1)sc(n2)NCCCn1cncc1
• InChI: InChI=1S/C13H12F2N4S/c14-9-6-10(15)12-11(7-9)20-13(18-12)17-2-1-4-19-5-3-16-8-19/h3,5-8H,1-2,4H2,(H,17,18)
• InChIKey: VQFZIGAXXVNPJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-difluoro-N-[3-(1H-imidazol-1-yl)propyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4,6-difluoro-N-[3-(imidazol-1-yl)propyl]-1,3-benzothiazol-2-amine
• Synonyms: 4,6-difluoro-N-[3-(1H-imidazol-1-yl)propyl]-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD16631700
• PubChem SID: 162102225
• PubChem CID: 45496428

CALCULATED PROPERTIES

• Acid pKa: 16.05432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9897807
• LogD (pH = 7.4): 2.4541228
• Log P: 2.5227904
• Molar Refractivity: 74.0345 cm^3
• Polarizability: 27.998411 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.53

Product Information

• Purity: 95+%