3-[5-[[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C22H16FN3O5S2 — CID 3370478

About 3-[5-[[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[5-[[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 3370478) has the molecular formula C22H16FN3O5S2 and a molecular weight of 485.52 g/mol. Its IUPAC name is 3-[5-[[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 3370478
• Molecular Formula: C22H16FN3O5S2
• Molecular Weight: 485.52 g/mol
• Exact Mass: 485.05
• IUPAC Name: 3-[5-[[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: Cc1cccn2c(=O)c(C=C3SC(=S)N(CCC(=O)O)C3=O)c(Oc3ccc(F)cc3)nc12
• InChI: InChI=1S/C22H16FN3O5S2/c1-12-3-2-9-25-18(12)24-19(31-14-6-4-13(23)5-7-14)15(20(25)29)11-16-21(30)26(22(32)33-16)10-8-17(27)28/h2-7,9,11H,8,10H2,1H3,(H,27,28)
• InChIKey: UXHLYEIYQYKYBX-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 101.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.52
LogP ≤ 5	3.61
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 3-[5-[[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[5-[[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 3370478) is 3-[5-[[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[5-[[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[5-[[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is Cc1cccn2c(=O)c(C=C3SC(=S)N(CCC(=O)O)C3=O)c(Oc3ccc(F)cc3)nc12.

What is the InChIKey of 3-[5-[[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is UXHLYEIYQYKYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O5S2/c1-12-3-2-9-25-18(12)24-19(31-14-6-4-13(23)5-7-14)15(20(25)29)11-16-21(30)26(22(32)33-16)10-8-17(27)28/h2-7,9,11H,8,10H2,1H3,(H,27,28).

What are the key properties of 3-[5-[[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

3-[5-[[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 485.52 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 3370478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).