6-[(5Z)-5-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C25H30N4O5S2 — CID 98136967

About 6-[(5Z)-5-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[(5Z)-5-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 98136967) has the molecular formula C25H30N4O5S2 and a molecular weight of 530.67 g/mol. Its IUPAC name is 6-[(5Z)-5-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 98136967
• Molecular Formula: C25H30N4O5S2
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.17
• IUPAC Name: 6-[(5Z)-5-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCCCC(=O)O)C3=O)c(N3C[C@@H](C)O[C@@H](C)C3)nc12
• InChI: InChI=1S/C25H30N4O5S2/c1-15-8-7-11-28-21(15)26-22(27-13-16(2)34-17(3)14-27)18(23(28)32)12-19-24(33)29(25(35)36-19)10-6-4-5-9-20(30)31/h7-8,11-12,16-17H,4-6,9-10,13-14H2,1-3H3,(H,30,31)/b19-12-/t16-,17+
• InChIKey: ZPZQEPFREMUJIB-XLSLOCCASA-N
• XLogP: 3.46
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
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 6-[(5Z)-5-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5Z)-5-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 98136967) is 6-[(5Z)-5-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[(5Z)-5-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[(5Z)-5-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCCCC(=O)O)C3=O)c(N3C[C@@H](C)O[C@@H](C)C3)nc12.

What is the InChIKey of 6-[(5Z)-5-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is ZPZQEPFREMUJIB-XLSLOCCASA-N. The full InChI is InChI=1S/C25H30N4O5S2/c1-15-8-7-11-28-21(15)26-22(27-13-16(2)34-17(3)14-27)18(23(28)32)12-19-24(33)29(25(35)36-19)10-6-4-5-9-20(30)31/h7-8,11-12,16-17H,4-6,9-10,13-14H2,1-3H3,(H,30,31)/b19-12-/t16-,17+.

What are the key properties of 6-[(5Z)-5-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

6-[(5Z)-5-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 530.67 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 98136967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).