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

C26H26ClN3O3S2 — CID 3490570

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

5-[[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3490570) has the molecular formula C26H26ClN3O3S2 and a molecular weight of 528.10 g/mol. Its IUPAC name is 5-[[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3490570
• Molecular Formula: C26H26ClN3O3S2
• Molecular Weight: 528.10 g/mol
• Exact Mass: 527.11
• IUPAC Name: 5-[[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCC(CC)CN1C(=O)C(=Cc2c(Oc3ccc(Cl)cc3)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C26H26ClN3O3S2/c1-3-5-8-17(4-2)16-30-25(32)21(35-26(30)34)15-20-23(33-19-12-10-18(27)11-13-19)28-22-9-6-7-14-29(22)24(20)31/h6-7,9-15,17H,3-5,8,16H2,1-2H3
• InChIKey: GBRALFFNFRGHGD-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 63.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.10
LogP ≤ 5	6.56
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 5-[[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3490570) is 5-[[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCC(CC)CN1C(=O)C(=Cc2c(Oc3ccc(Cl)cc3)nc3ccccn3c2=O)SC1=S.

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

The InChIKey is GBRALFFNFRGHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3S2/c1-3-5-8-17(4-2)16-30-25(32)21(35-26(30)34)15-20-23(33-19-12-10-18(27)11-13-19)28-22-9-6-7-14-29(22)24(20)31/h6-7,9-15,17H,3-5,8,16H2,1-2H3.

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

5-[[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 528.10 g/mol, XLogP of 6.56, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3490570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).