5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C21H16FN3O4S2 — CID 3965117

About 5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3965117) has the molecular formula C21H16FN3O4S2 and a molecular weight of 457.51 g/mol. Its IUPAC name is 5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3965117
• Molecular Formula: C21H16FN3O4S2
• Molecular Weight: 457.51 g/mol
• Exact Mass: 457.06
• IUPAC Name: 5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COCCN1C(=O)C(=Cc2c(Oc3ccccc3F)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C21H16FN3O4S2/c1-28-11-10-25-20(27)16(31-21(25)30)12-13-18(29-15-7-3-2-6-14(15)22)23-17-8-4-5-9-24(17)19(13)26/h2-9,12H,10-11H2,1H3
• InChIKey: XLKUSNZHJVNKNV-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 73.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.51
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
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 5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3965117) is 5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COCCN1C(=O)C(=Cc2c(Oc3ccccc3F)nc3ccccn3c2=O)SC1=S.

What is the InChIKey of 5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is XLKUSNZHJVNKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O4S2/c1-28-11-10-25-20(27)16(31-21(25)30)12-13-18(29-15-7-3-2-6-14(15)22)23-17-8-4-5-9-24(17)19(13)26/h2-9,12H,10-11H2,1H3.

What are the key properties of 5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 457.51 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3965117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).