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

• ChemBase ID: 57778
• Molecular Formular: C21H18N2O4S
• Molecular Mass: 394.44362
• Monoisotopic Mass: 394.09872807
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)N(c1c(O)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C1=NS(=O)(=O)c2c1cccc2)c1ccccc1O
• InChI: InChI=1S/C21H18N2O4S/c1-27-16-12-10-15(11-13-16)14-23(18-7-3-4-8-19(18)24)21-17-6-2-5-9-20(17)28(25,26)22-21/h2-13,24H,14H2,1H3
• InChIKey: VQGDKZBMJDVYIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05150196
• PubChem SID: 162062541
• PubChem CID: 1534420

CALCULATED PROPERTIES

• Acid pKa: 9.61894
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.6847126
• LogD (pH = 7.4): 3.6821845
• Log P: 3.6847854
• Molar Refractivity: 107.998 cm^3
• Polarizability: 41.57364 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