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

C24H21FN4O2S2 — CID 5253981

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

3-[(4-fluorophenyl)methyl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5253981) has the molecular formula C24H21FN4O2S2 and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-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: 3-[(4-fluorophenyl)methyl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5253981
• Molecular Formula: C24H21FN4O2S2
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.11
• IUPAC Name: 3-[(4-fluorophenyl)methyl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2c(N3CCCCC3)nc3ccccn3c2=O)SC(=S)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C24H21FN4O2S2/c25-17-9-7-16(8-10-17)15-29-23(31)19(33-24(29)32)14-18-21(27-11-3-1-4-12-27)26-20-6-2-5-13-28(20)22(18)30/h2,5-10,13-14H,1,3-4,11-12,15H2
• InChIKey: CWOXQVNGUXXFJR-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 57.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 3-[(4-fluorophenyl)methyl]-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 3-[(4-fluorophenyl)methyl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5253981) is 3-[(4-fluorophenyl)methyl]-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 3-[(4-fluorophenyl)methyl]-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 3-[(4-fluorophenyl)methyl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2c(N3CCCCC3)nc3ccccn3c2=O)SC(=S)N1Cc1ccc(F)cc1.

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

The InChIKey is CWOXQVNGUXXFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2S2/c25-17-9-7-16(8-10-17)15-29-23(31)19(33-24(29)32)14-18-21(27-11-3-1-4-12-27)26-20-6-2-5-13-28(20)22(18)30/h2,5-10,13-14H,1,3-4,11-12,15H2.

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

3-[(4-fluorophenyl)methyl]-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 480.59 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-fluorophenyl)methyl]-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 5253981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).