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

C22H26N4O5S2 — CID 5266268

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

3-[5-[(1-butyl-5-cyano-4-methyl-2-morpholin-4-yl-6-oxo-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 5266268) has the molecular formula C22H26N4O5S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 3-[5-[(1-butyl-5-cyano-4-methyl-2-morpholin-4-yl-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-4-methyl-2-morpholin-4-yl-6-oxo-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 5266268
• Molecular Formula: C22H26N4O5S2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.13
• IUPAC Name: 3-[5-[(1-butyl-5-cyano-4-methyl-2-morpholin-4-yl-6-oxo-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: CCCCn1c(N2CCOCC2)c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C22H26N4O5S2/c1-3-4-6-25-19(24-8-10-31-11-9-24)15(14(2)16(13-23)20(25)29)12-17-21(30)26(22(32)33-17)7-5-18(27)28/h12H,3-11H2,1-2H3,(H,27,28)
• InChIKey: CEUKONKYNJADRN-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 115.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	2.34
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': '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-4-methyl-2-morpholin-4-yl-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-4-methyl-2-morpholin-4-yl-6-oxo-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 5266268) is 3-[5-[(1-butyl-5-cyano-4-methyl-2-morpholin-4-yl-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-4-methyl-2-morpholin-4-yl-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-4-methyl-2-morpholin-4-yl-6-oxo-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is CCCCn1c(N2CCOCC2)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-4-methyl-2-morpholin-4-yl-6-oxo-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is CEUKONKYNJADRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S2/c1-3-4-6-25-19(24-8-10-31-11-9-24)15(14(2)16(13-23)20(25)29)12-17-21(30)26(22(32)33-17)7-5-18(27)28/h12H,3-11H2,1-2H3,(H,27,28).

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

3-[5-[(1-butyl-5-cyano-4-methyl-2-morpholin-4-yl-6-oxo-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 490.61 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(1-butyl-5-cyano-4-methyl-2-morpholin-4-yl-6-oxo-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 5266268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).