3-[(1,2-dihydroacenaphthylen-5-yl)[(2-hydroxyphenyl)methyl]amino]-1$l^{6},2-benzothiazole-1,1-dione

• ChemBase ID: 57774
• Molecular Formular: C26H20N2O3S
• Molecular Mass: 440.5136
• Monoisotopic Mass: 440.11946351
• SMILES: S1(=O)(=O)N=C(N(c2c3c4c(cc2)CCc4ccc3)Cc2c(O)cccc2)c2c1cccc2
• Canonical SMILES: Oc1ccccc1CN(C1=NS(=O)(=O)c2c1cccc2)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C26H20N2O3S/c29-23-10-3-1-6-19(23)16-28(26-21-8-2-4-11-24(21)32(30,31)27-26)22-15-14-18-13-12-17-7-5-9-20(22)25(17)18/h1-11,14-15,29H,12-13,16H2
• InChIKey: AJFPAKCLGOFSDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,2-dihydroacenaphthylen-5-yl)[(2-hydroxyphenyl)methyl]amino]-1$l^{6},2-benzothiazole-1,1-dione
• IUPAC Traditional name: 3-{1,2-dihydroacenaphthylen-5-yl[(2-hydroxyphenyl)methyl]amino}-1$l^{6},2-benzothiazole-1,1-dione
• Synonyms: 2-{[1,2-Dihydroacenaphthylen-5-yl(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]methyl}phenol

Database IDs

• MDL Number: MFCD03708174
• PubChem SID: 162062537
• PubChem CID: 1327647

CALCULATED PROPERTIES

• Acid pKa: 9.223777
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.394877
• LogD (pH = 7.4): 5.388621
• Log P: 5.3950505
• Molar Refractivity: 126.2652 cm^3
• Polarizability: 49.361588 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false