4-methanesulfonyl-2-(piperazin-1-yl)-1,3-benzothiazole

• ChemBase ID: 116260
• Molecular Formular: C12H15N3O2S2
• Molecular Mass: 297.3964
• Monoisotopic Mass: 297.06056874
• SMILES: c1(nc2c(S(=O)(=O)C)cccc2s1)N1CCNCC1
• Canonical SMILES: CS(=O)(=O)c1cccc2c1nc(s2)N1CCNCC1
• InChI: InChI=1S/C12H15N3O2S2/c1-19(16,17)10-4-2-3-9-11(10)14-12(18-9)15-7-5-13-6-8-15/h2-4,13H,5-8H2,1H3
• InChIKey: ZRPFEZCQTQTBRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-2-(piperazin-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 4-methanesulfonyl-2-(piperazin-1-yl)-1,3-benzothiazole
• Synonyms: 4-(methylsulfonyl)-2-piperazin-1-yl-1,3-benzothiazole

Database IDs

• MDL Number: MFCD11986739
• PubChem SID: 162101780
• PubChem CID: 33678277

CALCULATED PROPERTIES

• Acid pKa: 19.565632
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5570954
• LogD (pH = 7.4): 0.13153729
• Log P: 1.2101458
• Molar Refractivity: 75.7896 cm^3
• Polarizability: 30.919413 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.68

Product Information

• Purity: 95+%