(5E)-5-[[2-(3-ethoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C20H24N4O3S2 — CID 22529422

About (5E)-5-[[2-(3-ethoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[2-(3-ethoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22529422) has the molecular formula C20H24N4O3S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is (5E)-5-[[2-(3-ethoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-(3-ethoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 22529422
• Molecular Formula: C20H24N4O3S2
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.13
• IUPAC Name: (5E)-5-[[2-(3-ethoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOCCCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(CC)C1=O
• InChI: InChI=1S/C20H24N4O3S2/c1-4-23-19(26)15(29-20(23)28)11-14-17(21-9-6-10-27-5-2)22-16-8-7-13(3)12-24(16)18(14)25/h7-8,11-12,21H,4-6,9-10H2,1-3H3/b15-11+
• InChIKey: OWVUQNONBQPUGI-RVDMUPIBSA-N
• XLogP: 3.06
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	3.06
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)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-(3-ethoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22529422) is (5E)-5-[[2-(3-ethoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[2-(3-ethoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[2-(3-ethoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCOCCCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(CC)C1=O.

What is the InChIKey of (5E)-5-[[2-(3-ethoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is OWVUQNONBQPUGI-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H24N4O3S2/c1-4-23-19(26)15(29-20(23)28)11-14-17(21-9-6-10-27-5-2)22-16-8-7-13(3)12-24(16)18(14)25/h7-8,11-12,21H,4-6,9-10H2,1-3H3/b15-11+.

What are the key properties of (5E)-5-[[2-(3-ethoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[2-(3-ethoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 432.57 g/mol, XLogP of 3.06, 8 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)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 22529422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).