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

C24H28N4O4S3 — CID 3351463

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

3-(1,1-dioxothiolan-3-yl)-5-[[2-(2-ethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3351463) has the molecular formula C24H28N4O4S3 and a molecular weight of 532.71 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-5-[[2-(2-ethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(1,1-dioxothiolan-3-yl)-5-[[2-(2-ethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3351463
• Molecular Formula: C24H28N4O4S3
• Molecular Weight: 532.71 g/mol
• Exact Mass: 532.13
• IUPAC Name: 3-(1,1-dioxothiolan-3-yl)-5-[[2-(2-ethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCC1CCCCN1c1nc2c(C)cccn2c(=O)c1C=C1SC(=S)N(C2CCS(=O)(=O)C2)C1=O
• InChI: InChI=1S/C24H28N4O4S3/c1-3-16-8-4-5-10-26(16)21-18(22(29)27-11-6-7-15(2)20(27)25-21)13-19-23(30)28(24(33)34-19)17-9-12-35(31,32)14-17/h6-7,11,13,16-17H,3-5,8-10,12,14H2,1-2H3
• InChIKey: RVOHPGJKAIYRBA-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 92.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.71
LogP ≤ 5	3.16
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 3-(1,1-dioxothiolan-3-yl)-5-[[2-(2-ethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-5-[[2-(2-ethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3351463) is 3-(1,1-dioxothiolan-3-yl)-5-[[2-(2-ethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-5-[[2-(2-ethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCC1CCCCN1c1nc2c(C)cccn2c(=O)c1C=C1SC(=S)N(C2CCS(=O)(=O)C2)C1=O.

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

The InChIKey is RVOHPGJKAIYRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S3/c1-3-16-8-4-5-10-26(16)21-18(22(29)27-11-6-7-15(2)20(27)25-21)13-19-23(30)28(24(33)34-19)17-9-12-35(31,32)14-17/h6-7,11,13,16-17H,3-5,8-10,12,14H2,1-2H3.

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

3-(1,1-dioxothiolan-3-yl)-5-[[2-(2-ethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 532.71 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dioxothiolan-3-yl)-5-[[2-(2-ethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3351463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).