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

• ChemBase ID: 57776
• Molecular Formular: C20H15ClN2O3S
• Molecular Mass: 398.8627
• Monoisotopic Mass: 398.04919103
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)N(Cc1c(O)cccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)N(C1=NS(=O)(=O)c2c1cccc2)Cc1ccccc1O
• InChI: InChI=1S/C20H15ClN2O3S/c21-15-9-11-16(12-10-15)23(13-14-5-1-3-7-18(14)24)20-17-6-2-4-8-19(17)27(25,26)22-20/h1-12,24H,13H2
• InChIKey: CZVJDJNGXBOBKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04084648
• PubChem SID: 162062539
• PubChem CID: 1314844

CALCULATED PROPERTIES

• Acid pKa: 9.223781
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4463964
• LogD (pH = 7.4): 4.4400725
• Log P: 4.4465013
• Molar Refractivity: 106.3396 cm^3
• Polarizability: 40.91749 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false