5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one

C25H34N4O4S2 — CID 3365092

About 5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3365092) has the molecular formula C25H34N4O4S2 and a molecular weight of 518.71 g/mol. Its IUPAC name is 5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3365092
• Molecular Formula: C25H34N4O4S2
• Molecular Weight: 518.71 g/mol
• Exact Mass: 518.20
• IUPAC Name: 5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCCN1C(=O)C(=Cc2c(NCCOCCO)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C25H34N4O4S2/c1-3-4-5-6-7-8-12-29-24(32)20(35-25(29)34)17-19-21(26-11-15-33-16-14-30)27-22-18(2)10-9-13-28(22)23(19)31/h9-10,13,17,26,30H,3-8,11-12,14-16H2,1-2H3
• InChIKey: PCYFNMPFRCLJOM-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.71
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3365092) is 5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCCN1C(=O)C(=Cc2c(NCCOCCO)nc3c(C)cccn3c2=O)SC1=S.

What is the InChIKey of 5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is PCYFNMPFRCLJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4S2/c1-3-4-5-6-7-8-12-29-24(32)20(35-25(29)34)17-19-21(26-11-15-33-16-14-30)27-22-18(2)10-9-13-28(22)23(19)31/h9-10,13,17,26,30H,3-8,11-12,14-16H2,1-2H3.

What are the key properties of 5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 518.71 g/mol, XLogP of 3.99, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3365092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).