3-[4-(2-hydroxyethyl)piperazin-1-yl]-1λ6,2-benzothiazole-1,1-dione

• ChemBase ID: 311666
• Molecular Formular: C13H17N3O3S
• Molecular Mass: 295.35738
• Monoisotopic Mass: 295.09906242
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C13H17N3O3S/c17-10-9-15-5-7-16(8-6-15)13-11-3-1-2-4-12(11)20(18,19)14-13/h1-4,17H,5-10H2
• InChIKey: POOAXYKZAFOTMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1λ^6,2-benzothiazole-1,1-dione
• IUPAC Traditional name: 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1λ^6,2-benzothiazole-1,1-dione
• Synonyms: 2-[4-(1,1-dioxido-1,2-benzisothiazol-3-yl)piperazin-1-yl]ethanol

Database IDs

• CAS Number: 421570-23-2
• MDL Number: MFCD02736507

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.38501677
• LogD (pH = 7.4): -0.23907442
• Log P: -0.23685859
• Molar Refractivity: 76.7852 cm^3
• Polarizability: 29.929092 Å^3
• Polar Surface Area: 73.21 Å^2