4-[(5E)-5-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C26H26N4O6S2 — CID 18831629

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

4-[(5E)-5-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 18831629) has the molecular formula C26H26N4O6S2 and a molecular weight of 554.65 g/mol. Its IUPAC name is 4-[(5E)-5-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(5E)-5-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 18831629
• Molecular Formula: C26H26N4O6S2
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.13
• IUPAC Name: 4-[(5E)-5-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: CCCn1c(NCc2ccc3c(c2)OCO3)c(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C26H26N4O6S2/c1-3-8-29-23(28-13-16-6-7-19-20(10-16)36-14-35-19)17(15(2)18(12-27)24(29)33)11-21-25(34)30(26(37)38-21)9-4-5-22(31)32/h6-7,10-11,28H,3-5,8-9,13-14H2,1-2H3,(H,31,32)/b21-11+
• InChIKey: UKFVYIMSQZPVTL-SRZZPIQSSA-N
• XLogP: 3.85
• TPSA: 133.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	3.85
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-5-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[(5E)-5-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 18831629) is 4-[(5E)-5-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

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

The canonical SMILES for 4-[(5E)-5-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is CCCn1c(NCc2ccc3c(c2)OCO3)c(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is UKFVYIMSQZPVTL-SRZZPIQSSA-N. The full InChI is InChI=1S/C26H26N4O6S2/c1-3-8-29-23(28-13-16-6-7-19-20(10-16)36-14-35-19)17(15(2)18(12-27)24(29)33)11-21-25(34)30(26(37)38-21)9-4-5-22(31)32/h6-7,10-11,28H,3-5,8-9,13-14H2,1-2H3,(H,31,32)/b21-11+.

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

4-[(5E)-5-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 554.65 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5E)-5-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 18831629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).