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

• ChemBase ID: 57771
• Molecular Formular: C24H18N2O3S
• Molecular Mass: 414.47632
• Monoisotopic Mass: 414.10381345
• SMILES: S1(=O)(=O)N=C(N(c2c3c(ccc2)cccc3)Cc2c(O)cccc2)c2c1cccc2
• Canonical SMILES: Oc1ccccc1CN(C1=NS(=O)(=O)c2c1cccc2)c1cccc2c1cccc2
• InChI: InChI=1S/C24H18N2O3S/c27-22-14-5-2-9-18(22)16-26(21-13-7-10-17-8-1-3-11-19(17)21)24-20-12-4-6-15-23(20)30(28,29)25-24/h1-15,27H,16H2
• InChIKey: PYDUUBMJRQJMDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03719926
• PubChem SID: 162062534
• PubChem CID: 1300105

CALCULATED PROPERTIES

• Acid pKa: 9.223777
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.8317695
• LogD (pH = 7.4): 4.825504
• Log P: 4.8319335
• Molar Refractivity: 117.985 cm^3
• Polarizability: 46.568325 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