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

• ChemBase ID: 57767
• Molecular Formular: C21H18N2O4S
• Molecular Mass: 394.44362
• Monoisotopic Mass: 394.09872807
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)N(c1ccc(cc1)O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C1=NS(=O)(=O)c2c1cccc2)c1ccc(cc1)O
• InChI: InChI=1S/C21H18N2O4S/c1-27-18-12-6-15(7-13-18)14-23(16-8-10-17(24)11-9-16)21-19-4-2-3-5-20(19)28(25,26)22-21/h2-13,24H,14H2,1H3
• InChIKey: CTWQAHYGXCJQJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03145726
• PubChem SID: 162062530
• PubChem CID: 1322994

CALCULATED PROPERTIES

• Acid pKa: 9.789345
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.6847177
• LogD (pH = 7.4): 3.6830256
• Log P: 3.6847854
• Molar Refractivity: 107.998 cm^3
• Polarizability: 41.571533 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