(5E)-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C24H30N4O4S2 — CID 92969417

About (5E)-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 92969417) has the molecular formula C24H30N4O4S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is (5E)-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 92969417
• Molecular Formula: C24H30N4O4S2
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.17
• IUPAC Name: (5E)-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOCCCN1C(=O)/C(=C\c2c(N3C[C@@H](C)O[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C24H30N4O4S2/c1-5-31-11-7-10-28-23(30)19(34-24(28)33)12-18-21(26-13-16(3)32-17(4)14-26)25-20-15(2)8-6-9-27(20)22(18)29/h6,8-9,12,16-17H,5,7,10-11,13-14H2,1-4H3/b19-12+/t16-,17-/m1/s1
• InChIKey: FQYVKKKNTYIXGV-JQXMUZPYSA-N
• XLogP: 3.24
• TPSA: 76.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
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 (5E)-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 92969417) is (5E)-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOCCCN1C(=O)/C(=C\c2c(N3C[C@@H](C)O[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S.

What is the InChIKey of (5E)-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is FQYVKKKNTYIXGV-JQXMUZPYSA-N. The full InChI is InChI=1S/C24H30N4O4S2/c1-5-31-11-7-10-28-23(30)19(34-24(28)33)12-18-21(26-13-16(3)32-17(4)14-26)25-20-15(2)8-6-9-27(20)22(18)29/h6,8-9,12,16-17H,5,7,10-11,13-14H2,1-4H3/b19-12+/t16-,17-/m1/s1.

What are the key properties of (5E)-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 502.66 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 92969417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).