(5E)-5-[[2-(3-ethoxypropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one

C22H28N4O3S2 — CID 22529509

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

(5E)-5-[[2-(3-ethoxypropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22529509) has the molecular formula C22H28N4O3S2 and a molecular weight of 460.63 g/mol. Its IUPAC name is (5E)-5-[[2-(3-ethoxypropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-(3-ethoxypropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 22529509
• Molecular Formula: C22H28N4O3S2
• Molecular Weight: 460.63 g/mol
• Exact Mass: 460.16
• IUPAC Name: (5E)-5-[[2-(3-ethoxypropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCN1C(=O)/C(=C\c2c(NCCCOCC)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C22H28N4O3S2/c1-3-5-7-13-26-21(28)17(31-22(26)30)15-16-19(23-11-9-14-29-4-2)24-18-10-6-8-12-25(18)20(16)27/h6,8,10,12,15,23H,3-5,7,9,11,13-14H2,1-2H3/b17-15+
• InChIKey: FFXWWLIGAKTRBD-BMRADRMJSA-N
• XLogP: 3.92
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.63
LogP ≤ 5	3.92
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': '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 (5E)-5-[[2-(3-ethoxypropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-(3-ethoxypropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22529509) is (5E)-5-[[2-(3-ethoxypropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[2-(3-ethoxypropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCN1C(=O)/C(=C\c2c(NCCCOCC)nc3ccccn3c2=O)SC1=S.

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

The InChIKey is FFXWWLIGAKTRBD-BMRADRMJSA-N. The full InChI is InChI=1S/C22H28N4O3S2/c1-3-5-7-13-26-21(28)17(31-22(26)30)15-16-19(23-11-9-14-29-4-2)24-18-10-6-8-12-25(18)20(16)27/h6,8,10,12,15,23H,3-5,7,9,11,13-14H2,1-2H3/b17-15+.

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

(5E)-5-[[2-(3-ethoxypropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 460.63 g/mol, XLogP of 3.92, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-(3-ethoxypropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 22529509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).