5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropyl]-1,3-thiazolidine-2,4-dione

C22H19FN2O3S — CID 137477697

IUPAC5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropyl]-1,3-thiazolidine-2,4-dione
SMILESCC(C)C(C1C(=O)NC(=O)S1)C2=CC=C(NC2=O)C3=CC4=C(C=CC=C4F)C=C3
InChIInChI=1S/C22H19FN2O3S/c1-11(2)18(19-21(27)25-22(28)29-19)14-8-9-17(24-20(14)26)13-7-6-12-4-3-5-16(23)15(12)10-13/h3-11,18-19H,1-2H3,(H,24,26)(H,25,27,28)
InChIKeyNCGVKZNPNCFKII-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.50
Rot. Bonds4

About 5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropyl]-1,3-thiazolidine-2,4-dione

5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropyl]-1,3-thiazolidine-2,4-dione (PubChem CID 137477697) has the molecular formula C22H19FN2O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropyl]-1,3-thiazolidine-2,4-dione
PubChem CID137477697
Molecular FormulaC22H19FN2O3S
Molecular Weight410.50 g/mol
Exact Mass410.11
IUPAC Name5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropyl]-1,3-thiazolidine-2,4-dione
SMILESCC(C)C(C1C(=O)NC(=O)S1)C2=CC=C(NC2=O)C3=CC4=C(C=CC=C4F)C=C3
InChIInChI=1S/C22H19FN2O3S/c1-11(2)18(19-21(27)25-22(28)29-19)14-8-9-17(24-20(14)26)13-7-6-12-4-3-5-16(23)15(12)10-13/h3-11,18-19H,1-2H3,(H,24,26)(H,25,27,28)
InChIKeyNCGVKZNPNCFKII-UHFFFAOYSA-N
XLogP4.50
TPSA101.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity778

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

6-(8-fluoronaphthalen-2-yl)-3-[(2S)-3-methyl-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1H-pyridin-2-one
CID 137487344
2-fluoro-2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutanamide
CID 137477568
6-(8-fluoronaphthalen-2-yl)-3-[(1E)-3-methyl-1-(2-oxopyrrolidin-3-ylidene)butan-2-yl]-1H-pyridin-2-one
CID 137477910
(5Z)-5-[2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutylidene]-1,3-thiazolidine-2,4-dione
CID 137477983
6-(8-fluoronaphthalen-2-yl)-3-[(1Z)-3-methyl-1-(2-oxopyrrolidin-3-ylidene)butan-2-yl]-1H-pyridin-2-one
CID 137478205
3-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-4-methyl-N-propan-2-ylpentanamide
CID 137478217
3-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-4-methylpentanamide
CID 137478254
(5R)-5-[(2R)-2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutyl]-1,3-thiazolidine-2,4-dione
CID 137487338
(5Z)-5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropylidene]-1,3-thiazolidine-2,4-dione
CID 137487342
(5R)-5-[(2S)-2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutyl]-1,3-thiazolidine-2,4-dione
CID 137490797
6-(8-fluoronaphthalen-2-yl)-3-[(2R)-3-methyl-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1H-pyridin-2-one
CID 164620081
3-[1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-methylbutan-2-yl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one
CID 137477600

Frequently Asked Questions

What is the IUPAC name of 5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropyl]-1,3-thiazolidine-2,4-dione (CID 137477697) is 5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropyl]-1,3-thiazolidine-2,4-dione is CC(C)C(C1C(=O)NC(=O)S1)C2=CC=C(NC2=O)C3=CC4=C(C=CC=C4F)C=C3.
What is the InChIKey of 5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is NCGVKZNPNCFKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c1-11(2)18(19-21(27)25-22(28)29-19)14-8-9-17(24-20(14)26)13-7-6-12-4-3-5-16(23)15(12)10-13/h3-11,18-19H,1-2H3,(H,24,26)(H,25,27,28).
What are the key properties of 5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropyl]-1,3-thiazolidine-2,4-dione?
5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 410.50 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 137477697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).