(5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H22N4O4S3 — CID 2292733

About (5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2292733) has the molecular formula C21H22N4O4S3 and a molecular weight of 490.63 g/mol. Its IUPAC name is (5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2292733
• Molecular Formula: C21H22N4O4S3
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.08
• IUPAC Name: (5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2c(N3CCCCC3)nc3ccccn3c2=O)SC(=S)N1[C@@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C21H22N4O4S3/c26-19-15(12-16-20(27)25(21(30)31-16)14-7-11-32(28,29)13-14)18(23-8-3-1-4-9-23)22-17-6-2-5-10-24(17)19/h2,5-6,10,12,14H,1,3-4,7-9,11,13H2/b16-12-/t14-/m1/s1
• InChIKey: FEPUETDKRKKECF-IZCBMXNHSA-N
• XLogP: 2.07
• TPSA: 92.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2292733) is (5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2c(N3CCCCC3)nc3ccccn3c2=O)SC(=S)N1[C@@H]1CCS(=O)(=O)C1.

What is the InChIKey of (5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is FEPUETDKRKKECF-IZCBMXNHSA-N. The full InChI is InChI=1S/C21H22N4O4S3/c26-19-15(12-16-20(27)25(21(30)31-16)14-7-11-32(28,29)13-14)18(23-8-3-1-4-9-23)22-17-6-2-5-10-24(17)19/h2,5-6,10,12,14H,1,3-4,7-9,11,13H2/b16-12-/t14-/m1/s1.

What are the key properties of (5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 490.63 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2292733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).