4-[(5E)-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C24H28N4O4S2 — CID 18805486

About 4-[(5E)-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[(5E)-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 18805486) has the molecular formula C24H28N4O4S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 4-[(5E)-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(5E)-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 18805486
• Molecular Formula: C24H28N4O4S2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.16
• IUPAC Name: 4-[(5E)-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCCC(=O)O)C3=O)c(N3CC(C)CC(C)C3)nc12
• InChI: InChI=1S/C24H28N4O4S2/c1-14-10-15(2)13-26(12-14)21-17(22(31)27-8-4-6-16(3)20(27)25-21)11-18-23(32)28(24(33)34-18)9-5-7-19(29)30/h4,6,8,11,14-15H,5,7,9-10,12-13H2,1-3H3,(H,29,30)/b18-11+
• InChIKey: FCVNEYJJCQDBAZ-WOJGMQOQSA-N
• XLogP: 3.55
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	3.55
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[(5E)-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 18805486) is 4-[(5E)-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

What is the SMILES notation for 4-[(5E)-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The canonical SMILES for 4-[(5E)-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCCC(=O)O)C3=O)c(N3CC(C)CC(C)C3)nc12.

What is the InChIKey of 4-[(5E)-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The InChIKey is FCVNEYJJCQDBAZ-WOJGMQOQSA-N. The full InChI is InChI=1S/C24H28N4O4S2/c1-14-10-15(2)13-26(12-14)21-17(22(31)27-8-4-6-16(3)20(27)25-21)11-18-23(32)28(24(33)34-18)9-5-7-19(29)30/h4,6,8,11,14-15H,5,7,9-10,12-13H2,1-3H3,(H,29,30)/b18-11+.

What are the key properties of 4-[(5E)-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

4-[(5E)-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 500.65 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5E)-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 18805486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).