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

C24H28N4O4S2 — CID 4526855

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

5-[[2-(2,6-dimethylmorpholin-4-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4526855) has the molecular formula C24H28N4O4S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 5-[[2-(2,6-dimethylmorpholin-4-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-(2,6-dimethylmorpholin-4-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4526855
• Molecular Formula: C24H28N4O4S2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.16
• IUPAC Name: 5-[[2-(2,6-dimethylmorpholin-4-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cccn2c(=O)c(C=C3SC(=S)N(CC4CCCO4)C3=O)c(N3CC(C)OC(C)C3)nc12
• InChI: InChI=1S/C24H28N4O4S2/c1-14-6-4-8-27-20(14)25-21(26-11-15(2)32-16(3)12-26)18(22(27)29)10-19-23(30)28(24(33)34-19)13-17-7-5-9-31-17/h4,6,8,10,15-17H,5,7,9,11-13H2,1-3H3
• InChIKey: PFMKXYKEVOBINJ-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 76.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	3.00
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,6-dimethylmorpholin-4-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-(2,6-dimethylmorpholin-4-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4526855) is 5-[[2-(2,6-dimethylmorpholin-4-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[2-(2,6-dimethylmorpholin-4-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccn2c(=O)c(C=C3SC(=S)N(CC4CCCO4)C3=O)c(N3CC(C)OC(C)C3)nc12.

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

The InChIKey is PFMKXYKEVOBINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S2/c1-14-6-4-8-27-20(14)25-21(26-11-15(2)32-16(3)12-26)18(22(27)29)10-19-23(30)28(24(33)34-19)13-17-7-5-9-31-17/h4,6,8,10,15-17H,5,7,9,11-13H2,1-3H3.

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

5-[[2-(2,6-dimethylmorpholin-4-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 500.65 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(2,6-dimethylmorpholin-4-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4526855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).