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

• ChemBase ID: 57750
• Molecular Formular: C13H10N2O3S
• Molecular Mass: 274.2951
• Monoisotopic Mass: 274.04121319
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)Nc1c(O)cccc1
• Canonical SMILES: Oc1ccccc1NC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C13H10N2O3S/c16-11-7-3-2-6-10(11)14-13-9-5-1-4-8-12(9)19(17,18)15-13/h1-8,16H,(H,14,15)
• InChIKey: ZVEMGZCIQSPWEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00763415
• PubChem SID: 162062513
• PubChem CID: 754496

CALCULATED PROPERTIES

• Acid pKa: 9.707934
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9469917
• LogD (pH = 7.4): 1.9449304
• Log P: 1.9470509
• Molar Refractivity: 72.6874 cm^3
• Polarizability: 27.64329 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false