3-(3-ethoxypropyl)-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H33N5O4S2 — CID 5194592

About 3-(3-ethoxypropyl)-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(3-ethoxypropyl)-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5194592) has the molecular formula C25H33N5O4S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is 3-(3-ethoxypropyl)-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(3-ethoxypropyl)-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5194592
• Molecular Formula: C25H33N5O4S2
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.20
• IUPAC Name: 3-(3-ethoxypropyl)-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOCCCN1C(=O)C(=Cc2c(NCCCN3CCOCC3)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C25H33N5O4S2/c1-3-33-14-6-11-30-24(32)20(36-25(30)35)17-19-21(26-8-5-9-28-12-15-34-16-13-28)27-22-18(2)7-4-10-29(22)23(19)31/h4,7,10,17,26H,3,5-6,8-9,11-16H2,1-2H3
• InChIKey: WKBXUNRXPZEKLL-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 3-(3-ethoxypropyl)-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(3-ethoxypropyl)-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5194592) is 3-(3-ethoxypropyl)-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(3-ethoxypropyl)-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOCCCN1C(=O)C(=Cc2c(NCCCN3CCOCC3)nc3c(C)cccn3c2=O)SC1=S.

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

The InChIKey is WKBXUNRXPZEKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4S2/c1-3-33-14-6-11-30-24(32)20(36-25(30)35)17-19-21(26-8-5-9-28-12-15-34-16-13-28)27-22-18(2)7-4-10-29(22)23(19)31/h4,7,10,17,26H,3,5-6,8-9,11-16H2,1-2H3.

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

3-(3-ethoxypropyl)-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 531.70 g/mol, XLogP of 2.76, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-ethoxypropyl)-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5194592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).