3-{[2-(2-hydroxyethoxy)ethyl]amino}-1$l^{6},2-benzothiazole-1,1-dione

• ChemBase ID: 57743
• Molecular Formular: C11H14N2O4S
• Molecular Mass: 270.30486
• Monoisotopic Mass: 270.06742794
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)NCCOCCO
• Canonical SMILES: OCCOCCNC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C11H14N2O4S/c14-6-8-17-7-5-12-11-9-3-1-2-4-10(9)18(15,16)13-11/h1-4,14H,5-8H2,(H,12,13)
• InChIKey: IJXVIUIBZJOHIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(2-hydroxyethoxy)ethyl]amino}-1$l^{6},2-benzothiazole-1,1-dione
• IUPAC Traditional name: 3-{[2-(2-hydroxyethoxy)ethyl]amino}-1$l^{6},2-benzothiazole-1,1-dione
• Synonyms: 2-{2-[(1,1-Dioxido-1,2-benzisothiazol-3-yl)amino]-ethoxy}ethanol

Database IDs

• MDL Number: MFCD00490419
• PubChem SID: 162062506
• PubChem CID: 3118869

CALCULATED PROPERTIES

• Acid pKa: 15.121227
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.393229
• LogD (pH = 7.4): -0.39293352
• Log P: -0.39292976
• Molar Refractivity: 66.4839 cm^3
• Polarizability: 26.186937 Å^3
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false