6-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-1-ethyl-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C27H34N4O6S2 — CID 23429309

About 6-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-1-ethyl-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-1-ethyl-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 23429309) has the molecular formula C27H34N4O6S2 and a molecular weight of 574.73 g/mol. Its IUPAC name is 6-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-1-ethyl-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-1-ethyl-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 23429309
• Molecular Formula: C27H34N4O6S2
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.19
• IUPAC Name: 6-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-1-ethyl-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: CCOC(=O)C1CCCN(c2c(/C=C3/SC(=S)N(CCCCCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2CC)C1
• InChI: InChI=1S/C27H34N4O6S2/c1-4-30-23(29-12-9-10-18(16-29)26(36)37-5-2)19(17(3)20(15-28)24(30)34)14-21-25(35)31(27(38)39-21)13-8-6-7-11-22(32)33/h14,18H,4-13,16H2,1-3H3,(H,32,33)/b21-14+
• InChIKey: BCTNAJVNIFBLBH-KGENOOAVSA-N
• XLogP: 3.67
• TPSA: 132.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	3.67
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-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-1-ethyl-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-1-ethyl-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 23429309) is 6-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-1-ethyl-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-1-ethyl-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-1-ethyl-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is CCOC(=O)C1CCCN(c2c(/C=C3/SC(=S)N(CCCCCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2CC)C1.

What is the InChIKey of 6-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-1-ethyl-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is BCTNAJVNIFBLBH-KGENOOAVSA-N. The full InChI is InChI=1S/C27H34N4O6S2/c1-4-30-23(29-12-9-10-18(16-29)26(36)37-5-2)19(17(3)20(15-28)24(30)34)14-21-25(35)31(27(38)39-21)13-8-6-7-11-22(32)33/h14,18H,4-13,16H2,1-3H3,(H,32,33)/b21-14+.

What are the key properties of 6-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-1-ethyl-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

6-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-1-ethyl-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 574.73 g/mol, XLogP of 3.67, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-1-ethyl-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 23429309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).