(5E)-3-(oxolan-2-ylmethyl)-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H24N4O3S2 — CID 22529855

About (5E)-3-(oxolan-2-ylmethyl)-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(oxolan-2-ylmethyl)-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22529855) has the molecular formula C22H24N4O3S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is (5E)-3-(oxolan-2-ylmethyl)-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: (5E)-3-(oxolan-2-ylmethyl)-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 22529855
• Molecular Formula: C22H24N4O3S2
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.13
• IUPAC Name: (5E)-3-(oxolan-2-ylmethyl)-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)N1CC1CCCO1
• InChI: InChI=1S/C22H24N4O3S2/c27-20-16(13-17-21(28)26(22(30)31-17)14-15-7-6-12-29-15)19(24-9-3-1-4-10-24)23-18-8-2-5-11-25(18)20/h2,5,8,11,13,15H,1,3-4,6-7,9-10,12,14H2/b17-13+
• InChIKey: QSLQJNQOONXVBD-GHRIWEEISA-N
• XLogP: 3.07
• TPSA: 67.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (5E)-3-(oxolan-2-ylmethyl)-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 (5E)-3-(oxolan-2-ylmethyl)-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22529855) is (5E)-3-(oxolan-2-ylmethyl)-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 (5E)-3-(oxolan-2-ylmethyl)-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 (5E)-3-(oxolan-2-ylmethyl)-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)N1CC1CCCO1.

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

The InChIKey is QSLQJNQOONXVBD-GHRIWEEISA-N. The full InChI is InChI=1S/C22H24N4O3S2/c27-20-16(13-17-21(28)26(22(30)31-17)14-15-7-6-12-29-15)19(24-9-3-1-4-10-24)23-18-8-2-5-11-25(18)20/h2,5,8,11,13,15H,1,3-4,6-7,9-10,12,14H2/b17-13+.

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

(5E)-3-(oxolan-2-ylmethyl)-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 456.59 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(oxolan-2-ylmethyl)-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 22529855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).