4-[(5E)-5-[[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C24H21N3O5S2 — CID 18816739

About 4-[(5E)-5-[[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[(5E)-5-[[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 18816739) has the molecular formula C24H21N3O5S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is 4-[(5E)-5-[[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(5E)-5-[[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 18816739
• Molecular Formula: C24H21N3O5S2
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.09
• IUPAC Name: 4-[(5E)-5-[[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: CCc1ccc(Oc2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(CCCC(=O)O)C2=O)cc1
• InChI: InChI=1S/C24H21N3O5S2/c1-2-15-8-10-16(11-9-15)32-21-17(22(30)26-12-4-3-6-19(26)25-21)14-18-23(31)27(24(33)34-18)13-5-7-20(28)29/h3-4,6,8-12,14H,2,5,7,13H2,1H3,(H,28,29)/b18-14+
• InChIKey: ROQRSNBWVLCIEP-NBVRZTHBSA-N
• XLogP: 4.12
• TPSA: 101.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
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 4-[(5E)-5-[[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[(5E)-5-[[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 18816739) is 4-[(5E)-5-[[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

What is the SMILES notation for 4-[(5E)-5-[[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The canonical SMILES for 4-[(5E)-5-[[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is CCc1ccc(Oc2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(CCCC(=O)O)C2=O)cc1.

What is the InChIKey of 4-[(5E)-5-[[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The InChIKey is ROQRSNBWVLCIEP-NBVRZTHBSA-N. The full InChI is InChI=1S/C24H21N3O5S2/c1-2-15-8-10-16(11-9-15)32-21-17(22(30)26-12-4-3-6-19(26)25-21)14-18-23(31)27(24(33)34-18)13-5-7-20(28)29/h3-4,6,8-12,14H,2,5,7,13H2,1H3,(H,28,29)/b18-14+.

What are the key properties of 4-[(5E)-5-[[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

4-[(5E)-5-[[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 495.58 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5E)-5-[[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 18816739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).