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

• ChemBase ID: 57777
• Molecular Formular: C21H17ClN2O4S
• Molecular Mass: 428.88868
• Monoisotopic Mass: 428.05975571
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)N(c1ccc(cc1)Cl)Cc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)CN(C1=NS(=O)(=O)c2c1cccc2)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H17ClN2O4S/c1-28-19-12-14(6-11-18(19)25)13-24(16-9-7-15(22)8-10-16)21-17-4-2-3-5-20(17)29(26,27)23-21/h2-12,25H,13H2,1H3
• InChIKey: LLBKFKPRFUQJRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04084649
• PubChem SID: 162062540
• PubChem CID: 1315582

CALCULATED PROPERTIES

• Acid pKa: 9.928121
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.2887926
• LogD (pH = 7.4): 4.287553
• Log P: 4.2888303
• Molar Refractivity: 112.8028 cm^3
• Polarizability: 43.452816 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