3-{[(4-hydroxy-3-methoxyphenyl)methyl](4-methylphenyl)amino}-1$l^{6},2-benzothiazole-1,1-dione

• ChemBase ID: 57773
• Molecular Formular: C22H20N2O4S
• Molecular Mass: 408.4702
• Monoisotopic Mass: 408.11437813
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)N(c1ccc(cc1)C)Cc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)CN(C1=NS(=O)(=O)c2c1cccc2)c1ccc(cc1)C
• InChI: InChI=1S/C22H20N2O4S/c1-15-7-10-17(11-8-15)24(14-16-9-12-19(25)20(13-16)28-2)22-18-5-3-4-6-21(18)29(26,27)23-22/h3-13,25H,14H2,1-2H3
• InChIKey: PZLRRBHVJNMXMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03270598
• PubChem SID: 162062536
• PubChem CID: 2920468

CALCULATED PROPERTIES

• Acid pKa: 9.928121
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.198135
• LogD (pH = 7.4): 4.1969295
• Log P: 4.198207
• Molar Refractivity: 113.0392 cm^3
• Polarizability: 43.336388 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false