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

• ChemBase ID: 116365
• Molecular Formular: C13H13FN4S
• Molecular Mass: 276.3325232
• Monoisotopic Mass: 276.08449566
• SMILES: c1(nc2c(s1)cc(cc2)F)NCCCn1cncc1
• Canonical SMILES: Fc1ccc2c(c1)sc(n2)NCCCn1cncc1
• InChI: InChI=1S/C13H13FN4S/c14-10-2-3-11-12(8-10)19-13(17-11)16-4-1-6-18-7-5-15-9-18/h2-3,5,7-9H,1,4,6H2,(H,16,17)
• InChIKey: KDSQKGUBCVJYDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631709
• PubChem SID: 162101545
• PubChem CID: 45496437

CALCULATED PROPERTIES

• Acid pKa: 15.688346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.843727
• LogD (pH = 7.4): 2.3113785
• Log P: 2.3800886
• Molar Refractivity: 73.8181 cm^3
• Polarizability: 28.26586 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.342

Product Information

• Purity: 95+%