2-(3,4-DIHYDROXYPHENYL)-8-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-3-HYDROXY-6-METHYL-4H-CHROMEN-4-ONE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as flavonols. These are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.

Flavonols

Organic compounds

Phenylpropanoids and polyketides

Flavonoids

Flavones

Calculated Property

kind Value Source
logP 1.88 ALOGPS
logS -2.9 ALOGPS
Water Solubility 4.81e-01 g/l ALOGPS
logP 1.26 ChemAxon
IUPAC Name 2-[2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methyl-4-oxo-4H-chromen-8-yl]-1λ⁶,2-thiazolidine-1,1-dione ChemAxon
Traditional IUPAC Name 2-[2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methyl-4-oxochromen-8-yl]-1λ⁶,2-thiazolidine-1,1-dione ChemAxon
Molecular Weight 403.406 ChemAxon
Monoisotopic Weight 403.072572593 ChemAxon
SMILES CC1=CC(N2CCCS2(=O)=O)=C2OC(=C(O)C(=O)C2=C1)C1=CC=C(O)C(O)=C1 ChemAxon
Molecular Formula C19H17NO7S ChemAxon
InChI InChI=1S/C19H17NO7S/c1-10-7-12-16(23)17(24)18(11-3-4-14(21)15(22)9-11)27-19(12)13(8-10)20-5-2-6-28(20,25)26/h3-4,7-9,21-22,24H,2,5-6H2,1H3 ChemAxon
InChIKey InChIKey=CEXBEGBNDJVZPK-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 124.37 ChemAxon
Refractivity 102.54 ChemAxon
Polarizability 39.88 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 7 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 8.4 ChemAxon
pKa (strongest basic) -3.8 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Cyclin-dependent kinase 2 : in Human