3-(1,3-benzothiazol-2-yl)-8-[(3,3-dimethylpiperidin-1-yl)methyl]-7-hydroxy-2H-chromen-2-one

• ChemBase ID: 190999
• Molecular Formular: C24H24N2O3S
• Molecular Mass: 420.52396
• Monoisotopic Mass: 420.15076364
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)oc2c(CN3CC(CCC3)(C)C)c(ccc2c1)O
• Canonical SMILES: O=c1oc2c(cc1c1nc3c(s1)cccc3)ccc(c2CN1CCCC(C1)(C)C)O
• InChI: InChI=1S/C24H24N2O3S/c1-24(2)10-5-11-26(14-24)13-17-19(27)9-8-15-12-16(23(28)29-21(15)17)22-25-18-6-3-4-7-20(18)30-22/h3-4,6-9,12,27H,5,10-11,13-14H2,1-2H3
• InChIKey: RGTWIZBAHVMQAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246909
• PubChem CID: 5639057

CALCULATED PROPERTIES

• Acid pKa: 6.205913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0677078
• LogD (pH = 7.4): 3.8078022
• Log P: 3.8234649
• Molar Refractivity: 118.0839 cm^3
• Polarizability: 46.795284 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds