(5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H21FN4O2S2 — CID 18805720

About (5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methyl-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-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18805720) has the molecular formula C24H21FN4O2S2 and a molecular weight of 480.59 g/mol. Its IUPAC name is (5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methyl-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-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18805720
• Molecular Formula: C24H21FN4O2S2
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.11
• IUPAC Name: (5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc2nc(N3CCCC3)c(/C=C3/SC(=S)N(Cc4ccc(F)cc4)C3=O)c(=O)n2c1
• InChI: InChI=1S/C24H21FN4O2S2/c1-15-4-9-20-26-21(27-10-2-3-11-27)18(22(30)28(20)13-15)12-19-23(31)29(24(32)33-19)14-16-5-7-17(25)8-6-16/h4-9,12-13H,2-3,10-11,14H2,1H3/b19-12+
• InChIKey: SIXMHEDKUXEUDJ-XDHOZWIPSA-N
• XLogP: 4.14
• 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	4.14
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-[(7-methyl-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-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18805720) is (5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methyl-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-[(7-methyl-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-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(N3CCCC3)c(/C=C3/SC(=S)N(Cc4ccc(F)cc4)C3=O)c(=O)n2c1.

What is the InChIKey of (5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is SIXMHEDKUXEUDJ-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H21FN4O2S2/c1-15-4-9-20-26-21(27-10-2-3-11-27)18(22(30)28(20)13-15)12-19-23(31)29(24(32)33-19)14-16-5-7-17(25)8-6-16/h4-9,12-13H,2-3,10-11,14H2,1H3/b19-12+.

What are the key properties of (5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methyl-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-[(7-methyl-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 480.59 g/mol, XLogP of 4.14, 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-[(7-methyl-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 18805720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).