11-[(5E)-5-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

C31H36N4O6S2 — CID 18831365

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

11-[(5E)-5-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (PubChem CID 18831365) has the molecular formula C31H36N4O6S2 and a molecular weight of 624.79 g/mol. Its IUPAC name is 11-[(5E)-5-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

Molecular Properties

• Compound Name: 11-[(5E)-5-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• PubChem CID: 18831365
• Molecular Formula: C31H36N4O6S2
• Molecular Weight: 624.79 g/mol
• Exact Mass: 624.21
• IUPAC Name: 11-[(5E)-5-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• SMILES: Cc1c(/C=C2/SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c(NCc2ccc3c(c2)OCO3)n(C)c(=O)c1C#N
• InChI: InChI=1S/C31H36N4O6S2/c1-20-22(16-26-30(39)35(31(42)43-26)14-10-8-6-4-3-5-7-9-11-27(36)37)28(34(2)29(38)23(20)17-32)33-18-21-12-13-24-25(15-21)41-19-40-24/h12-13,15-16,33H,3-11,14,18-19H2,1-2H3,(H,36,37)/b26-16+
• InChIKey: XYWLSDJWVULMJQ-WGOQTCKBSA-N
• XLogP: 5.70
• TPSA: 133.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.79
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
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-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The IUPAC name of 11-[(5E)-5-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (CID 18831365) is 11-[(5E)-5-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

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

The canonical SMILES for 11-[(5E)-5-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is Cc1c(/C=C2/SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c(NCc2ccc3c(c2)OCO3)n(C)c(=O)c1C#N.

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

The InChIKey is XYWLSDJWVULMJQ-WGOQTCKBSA-N. The full InChI is InChI=1S/C31H36N4O6S2/c1-20-22(16-26-30(39)35(31(42)43-26)14-10-8-6-4-3-5-7-9-11-27(36)37)28(34(2)29(38)23(20)17-32)33-18-21-12-13-24-25(15-21)41-19-40-24/h12-13,15-16,33H,3-11,14,18-19H2,1-2H3,(H,36,37)/b26-16+.

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

11-[(5E)-5-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid has a molecular weight of 624.79 g/mol, XLogP of 5.70, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(5E)-5-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is sourced from PubChem (CID 18831365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).