3-{[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]amino}-1$l^{6},2-benzothiazole-1,1-dione

• ChemBase ID: 57754
• Molecular Formular: C17H18N2O3S
• Molecular Mass: 330.40142
• Monoisotopic Mass: 330.10381345
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)Nc1cc(c(cc1C)O)C(C)C
• Canonical SMILES: Cc1cc(O)c(cc1NC1=NS(=O)(=O)c2c1cccc2)C(C)C
• InChI: InChI=1S/C17H18N2O3S/c1-10(2)13-9-14(11(3)8-15(13)20)18-17-12-6-4-5-7-16(12)23(21,22)19-17/h4-10,20H,1-3H3,(H,18,19)
• InChIKey: HXBJIGYKYDLFGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]amino}-1$l^{6},2-benzothiazole-1,1-dione
• IUPAC Traditional name: 3-[(4-hydroxy-5-isopropyl-2-methylphenyl)amino]-1$l^{6},2-benzothiazole-1,1-dione
• Synonyms: 4-[(1,1-Dioxido-1,2-benzisothiazol-3-yl)amino]-2-isopropyl-5-methylphenol

Database IDs

• MDL Number: MFCD01304959
• PubChem SID: 162062517
• PubChem CID: 829127

CALCULATED PROPERTIES

• Acid pKa: 10.423175
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.705384
• LogD (pH = 7.4): 3.7050707
• Log P: 3.7054815
• Molar Refractivity: 91.9194 cm^3
• Polarizability: 34.836205 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false