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

• ChemBase ID: 57755
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)Nc1cc(c(cc1)O)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(ccc1O)NC1=NS(=O)(=O)c2c1cccc2)CC
• InChI: InChI=1S/C18H21N3O3S/c1-3-21(4-2)12-13-11-14(9-10-16(13)22)19-18-15-7-5-6-8-17(15)25(23,24)20-18/h5-11,22H,3-4,12H2,1-2H3,(H,19,20)
• InChIKey: MHCJXDVIRHEPPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01211170
• PubChem SID: 162062518
• PubChem CID: 1131932

CALCULATED PROPERTIES

• Acid pKa: 9.129466
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.17110655
• LogD (pH = 7.4): 1.9107955
• Log P: 2.2643182
• Molar Refractivity: 100.7273 cm^3
• Polarizability: 38.351948 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false