3-(1,3-benzothiazol-2-yl)-8-{[bis(2-hydroxyethyl)amino]methyl}-7-hydroxy-2H-chromen-2-one

• ChemBase ID: 190725
• Molecular Formular: C21H20N2O5S
• Molecular Mass: 412.4589
• Monoisotopic Mass: 412.10929275
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)oc2c(c(ccc2c1)O)CN(CCO)CCO
• Canonical SMILES: OCCN(Cc1c(O)ccc2c1oc(=O)c(c2)c1nc2c(s1)cccc2)CCO
• InChI: InChI=1S/C21H20N2O5S/c24-9-7-23(8-10-25)12-15-17(26)6-5-13-11-14(21(27)28-19(13)15)20-22-16-3-1-2-4-18(16)29-20/h1-6,11,24-26H,7-10,12H2
• InChIKey: JPUPOZFSPRTBRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-8-{[bis(2-hydroxyethyl)amino]methyl}-7-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-8-{[bis(2-hydroxyethyl)amino]methyl}-7-hydroxychromen-2-one

Database IDs

• PubChem SID: 164246635
• PubChem CID: 5506035

CALCULATED PROPERTIES

• Polarizability: 43.24484 Å^3
• Polar Surface Area: 103.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 6.541506
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.016988358
• LogD (pH = 7.4): 0.9910977
• Log P: 0.94981045
• Molar Refractivity: 109.6568 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds