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

C23H19FN4O2S2 — CID 18805718

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

(5E)-3-[(4-fluorophenyl)methyl]-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18805718) has the molecular formula C23H19FN4O2S2 and a molecular weight of 466.56 g/mol. Its IUPAC name is (5E)-3-[(4-fluorophenyl)methyl]-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[(4-fluorophenyl)methyl]-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18805718
• Molecular Formula: C23H19FN4O2S2
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.09
• IUPAC Name: (5E)-3-[(4-fluorophenyl)methyl]-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2c(N3CCCC3)nc3ccccn3c2=O)SC(=S)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C23H19FN4O2S2/c24-16-8-6-15(7-9-16)14-28-22(30)18(32-23(28)31)13-17-20(26-10-3-4-11-26)25-19-5-1-2-12-27(19)21(17)29/h1-2,5-9,12-13H,3-4,10-11,14H2/b18-13+
• InChIKey: HLCWEPYEJOOPCS-QGOAFFKASA-N
• XLogP: 3.84
• TPSA: 57.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	3.84
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 (5E)-3-[(4-fluorophenyl)methyl]-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-[(4-fluorophenyl)methyl]-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18805718) is (5E)-3-[(4-fluorophenyl)methyl]-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-[(4-fluorophenyl)methyl]-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-[(4-fluorophenyl)methyl]-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2c(N3CCCC3)nc3ccccn3c2=O)SC(=S)N1Cc1ccc(F)cc1.

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

The InChIKey is HLCWEPYEJOOPCS-QGOAFFKASA-N. The full InChI is InChI=1S/C23H19FN4O2S2/c24-16-8-6-15(7-9-16)14-28-22(30)18(32-23(28)31)13-17-20(26-10-3-4-11-26)25-19-5-1-2-12-27(19)21(17)29/h1-2,5-9,12-13H,3-4,10-11,14H2/b18-13+.

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

(5E)-3-[(4-fluorophenyl)methyl]-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 466.56 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(4-fluorophenyl)methyl]-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18805718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).