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

C26H31N5O6S2 — CID 18805229

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

6-[(5E)-5-[[2-(4-ethoxycarbonylpiperazin-1-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 18805229) has the molecular formula C26H31N5O6S2 and a molecular weight of 573.70 g/mol. Its IUPAC name is 6-[(5E)-5-[[2-(4-ethoxycarbonylpiperazin-1-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-[(5E)-5-[[2-(4-ethoxycarbonylpiperazin-1-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: 18805229
• Molecular Formula: C26H31N5O6S2
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.17
• IUPAC Name: 6-[(5E)-5-[[2-(4-ethoxycarbonylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(CCCCCC(=O)O)C2=O)CC1
• InChI: InChI=1S/C26H31N5O6S2/c1-3-37-25(36)29-14-12-28(13-15-29)22-18(23(34)30-11-7-8-17(2)21(30)27-22)16-19-24(35)31(26(38)39-19)10-6-4-5-9-20(32)33/h7-8,11,16H,3-6,9-10,12-15H2,1-2H3,(H,32,33)/b19-16+
• InChIKey: XGXBTDOWTMSHLF-KNTRCKAVSA-N
• XLogP: 3.13
• TPSA: 124.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(5E)-5-[[2-(4-ethoxycarbonylpiperazin-1-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-[(5E)-5-[[2-(4-ethoxycarbonylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 18805229) is 6-[(5E)-5-[[2-(4-ethoxycarbonylpiperazin-1-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-[(5E)-5-[[2-(4-ethoxycarbonylpiperazin-1-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-[(5E)-5-[[2-(4-ethoxycarbonylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(CCCCCC(=O)O)C2=O)CC1.

What is the InChIKey of 6-[(5E)-5-[[2-(4-ethoxycarbonylpiperazin-1-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 XGXBTDOWTMSHLF-KNTRCKAVSA-N. The full InChI is InChI=1S/C26H31N5O6S2/c1-3-37-25(36)29-14-12-28(13-15-29)22-18(23(34)30-11-7-8-17(2)21(30)27-22)16-19-24(35)31(26(38)39-19)10-6-4-5-9-20(32)33/h7-8,11,16H,3-6,9-10,12-15H2,1-2H3,(H,32,33)/b19-16+.

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

6-[(5E)-5-[[2-(4-ethoxycarbonylpiperazin-1-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 573.70 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5E)-5-[[2-(4-ethoxycarbonylpiperazin-1-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 18805229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).