4,6-difluoro-2-(piperazin-1-yl)-1,3-benzothiazole

• ChemBase ID: 116243
• Molecular Formular: C11H11F2N3S
• Molecular Mass: 255.2869464
• Monoisotopic Mass: 255.06417481
• SMILES: c1(nc2c(s1)cc(cc2F)F)N1CCNCC1
• Canonical SMILES: Fc1cc(F)c2c(c1)sc(n2)N1CCNCC1
• InChI: InChI=1S/C11H11F2N3S/c12-7-5-8(13)10-9(6-7)17-11(15-10)16-3-1-14-2-4-16/h5-6,14H,1-4H2
• InChIKey: ZVGLKBTWBHSASG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-difluoro-2-(piperazin-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 4,6-difluoro-2-(piperazin-1-yl)-1,3-benzothiazole
• Synonyms: 4,6-Difluoro-2-piperazin-1-yl-1,3-benzothiazole

Database IDs

• MDL Number: MFCD09743166
• PubChem SID: 162101009
• PubChem CID: 42281680

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25474826
• LogD (pH = 7.4): 1.356313
• Log P: 2.6552413
• Molar Refractivity: 62.2188 cm^3
• Polarizability: 24.297855 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.871

Product Information

• Purity: 95+%