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

C22H17FN2O3S — CID 137487342

IUPAC(5Z)-5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)/C(=C1/SC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIInChI=1S/C22H17FN2O3S/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/h3-11H,1-2H3,(H,24,26)(H,25,27,28)/b19-18-
InChIKeyOJXAVNBFKSWDBP-HNENSFHCSA-N
MW408.45 g/mol
LogP4.68
Rot. Bonds3

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

(5Z)-5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 137487342) has the molecular formula C22H17FN2O3S and a molecular weight of 408.45 g/mol. Its IUPAC name is (5Z)-5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropylidene]-1,3-thiazolidine-2,4-dione
PubChem CID137487342
Molecular FormulaC22H17FN2O3S
Molecular Weight408.45 g/mol
Exact Mass408.09
IUPAC Name(5Z)-5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)/C(=C1/SC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIInChI=1S/C22H17FN2O3S/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/h3-11H,1-2H3,(H,24,26)(H,25,27,28)/b19-18-
InChIKeyOJXAVNBFKSWDBP-HNENSFHCSA-N
XLogP4.68
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropylidene]-1,3-thiazolidine-2,4-dione (CID 137487342) is (5Z)-5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropylidene]-1,3-thiazolidine-2,4-dione is CC(C)/C(=C1/SC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O.
What is the InChIKey of (5Z)-5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is OJXAVNBFKSWDBP-HNENSFHCSA-N. The full InChI is InChI=1S/C22H17FN2O3S/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/h3-11H,1-2H3,(H,24,26)(H,25,27,28)/b19-18-.
What are the key properties of (5Z)-5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 408.45 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[1-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-2-methylpropylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 137487342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).