11-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

C33H46N4O6S2 — CID 23429931

About 11-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

11-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (PubChem CID 23429931) has the molecular formula C33H46N4O6S2 and a molecular weight of 658.89 g/mol. Its IUPAC name is 11-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

Molecular Properties

• Compound Name: 11-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• PubChem CID: 23429931
• Molecular Formula: C33H46N4O6S2
• Molecular Weight: 658.89 g/mol
• Exact Mass: 658.29
• IUPAC Name: 11-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• SMILES: CCCn1c(N2CCCC(C(=O)OCC)C2)c(/C=C2/SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C33H46N4O6S2/c1-4-17-36-29(35-18-14-15-24(22-35)32(42)43-5-2)25(23(3)26(21-34)30(36)40)20-27-31(41)37(33(44)45-27)19-13-11-9-7-6-8-10-12-16-28(38)39/h20,24H,4-19,22H2,1-3H3,(H,38,39)/b27-20+
• InChIKey: JUSNXXCZTPRNEG-NHFJDJAPSA-N
• XLogP: 6.01
• TPSA: 132.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.89
LogP ≤ 5	6.01
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 11-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The IUPAC name of 11-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (CID 23429931) is 11-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

What is the SMILES notation for 11-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The canonical SMILES for 11-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is CCCn1c(N2CCCC(C(=O)OCC)C2)c(/C=C2/SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 11-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The InChIKey is JUSNXXCZTPRNEG-NHFJDJAPSA-N. The full InChI is InChI=1S/C33H46N4O6S2/c1-4-17-36-29(35-18-14-15-24(22-35)32(42)43-5-2)25(23(3)26(21-34)30(36)40)20-27-31(41)37(33(44)45-27)19-13-11-9-7-6-8-10-12-16-28(38)39/h20,24H,4-19,22H2,1-3H3,(H,38,39)/b27-20+.

What are the key properties of 11-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

11-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid has a molecular weight of 658.89 g/mol, XLogP of 6.01, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is sourced from PubChem (CID 23429931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).