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

C24H30N4O5S2 — CID 23429039

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

6-[(5E)-5-[[5-cyano-2-(2,6-dimethylmorpholin-4-yl)-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 23429039) has the molecular formula C24H30N4O5S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 6-[(5E)-5-[[5-cyano-2-(2,6-dimethylmorpholin-4-yl)-1,4-dimethyl-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-(2,6-dimethylmorpholin-4-yl)-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 23429039
• Molecular Formula: C24H30N4O5S2
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.17
• IUPAC Name: 6-[(5E)-5-[[5-cyano-2-(2,6-dimethylmorpholin-4-yl)-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: Cc1c(/C=C2/SC(=S)N(CCCCCC(=O)O)C2=O)c(N2CC(C)OC(C)C2)n(C)c(=O)c1C#N
• InChI: InChI=1S/C24H30N4O5S2/c1-14-12-27(13-15(2)33-14)21-17(16(3)18(11-25)22(31)26(21)4)10-19-23(32)28(24(34)35-19)9-7-5-6-8-20(29)30/h10,14-15H,5-9,12-13H2,1-4H3,(H,29,30)/b19-10+
• InChIKey: JHPVUJNGBCGIDL-VXLYETTFSA-N
• XLogP: 3.03
• TPSA: 115.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	3.03
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': '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-(2,6-dimethylmorpholin-4-yl)-1,4-dimethyl-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-(2,6-dimethylmorpholin-4-yl)-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 23429039) is 6-[(5E)-5-[[5-cyano-2-(2,6-dimethylmorpholin-4-yl)-1,4-dimethyl-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-(2,6-dimethylmorpholin-4-yl)-1,4-dimethyl-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-(2,6-dimethylmorpholin-4-yl)-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is Cc1c(/C=C2/SC(=S)N(CCCCCC(=O)O)C2=O)c(N2CC(C)OC(C)C2)n(C)c(=O)c1C#N.

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

The InChIKey is JHPVUJNGBCGIDL-VXLYETTFSA-N. The full InChI is InChI=1S/C24H30N4O5S2/c1-14-12-27(13-15(2)33-14)21-17(16(3)18(11-25)22(31)26(21)4)10-19-23(32)28(24(34)35-19)9-7-5-6-8-20(29)30/h10,14-15H,5-9,12-13H2,1-4H3,(H,29,30)/b19-10+.

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

6-[(5E)-5-[[5-cyano-2-(2,6-dimethylmorpholin-4-yl)-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 518.66 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5E)-5-[[5-cyano-2-(2,6-dimethylmorpholin-4-yl)-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 23429039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).