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

C26H32N4O6S2 — CID 5266833

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

3-[5-[[1-butyl-5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 5266833) has the molecular formula C26H32N4O6S2 and a molecular weight of 560.70 g/mol. Its IUPAC name is 3-[5-[[1-butyl-5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[[1-butyl-5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 5266833
• Molecular Formula: C26H32N4O6S2
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.18
• IUPAC Name: 3-[5-[[1-butyl-5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: CCCCn1c(N2CCCC(C(=O)OCC)C2)c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C26H32N4O6S2/c1-4-6-11-29-22(28-10-7-8-17(15-28)25(35)36-5-2)18(16(3)19(14-27)23(29)33)13-20-24(34)30(26(37)38-20)12-9-21(31)32/h13,17H,4-12,15H2,1-3H3,(H,31,32)
• InChIKey: NOTVFQTWPDWRTF-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 132.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	3.28
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-butyl-5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[5-[[1-butyl-5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 5266833) is 3-[5-[[1-butyl-5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[5-[[1-butyl-5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is CCCCn1c(N2CCCC(C(=O)OCC)C2)c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is NOTVFQTWPDWRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O6S2/c1-4-6-11-29-22(28-10-7-8-17(15-28)25(35)36-5-2)18(16(3)19(14-27)23(29)33)13-20-24(34)30(26(37)38-20)12-9-21(31)32/h13,17H,4-12,15H2,1-3H3,(H,31,32).

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

3-[5-[[1-butyl-5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 560.70 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[1-butyl-5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 5266833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).