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

C28H32N4O6S2 — CID 18831818

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

3-[(5E)-5-[[1-butyl-5-cyano-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 18831818) has the molecular formula C28H32N4O6S2 and a molecular weight of 584.72 g/mol. Its IUPAC name is 3-[(5E)-5-[[1-butyl-5-cyano-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5E)-5-[[1-butyl-5-cyano-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 18831818
• Molecular Formula: C28H32N4O6S2
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.18
• IUPAC Name: 3-[(5E)-5-[[1-butyl-5-cyano-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: CCCCn1c(NCCc2ccc(OC)c(OC)c2)c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C28H32N4O6S2/c1-5-6-12-31-25(30-11-9-18-7-8-21(37-3)22(14-18)38-4)19(17(2)20(16-29)26(31)35)15-23-27(36)32(28(39)40-23)13-10-24(33)34/h7-8,14-15,30H,5-6,9-13H2,1-4H3,(H,33,34)/b23-15+
• InChIKey: XTUHDVGRKQJWBR-HZHRSRAPSA-N
• XLogP: 4.18
• TPSA: 133.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	4.18
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 3-[(5E)-5-[[1-butyl-5-cyano-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[(5E)-5-[[1-butyl-5-cyano-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 18831818) is 3-[(5E)-5-[[1-butyl-5-cyano-2-[2-(3,4-dimethoxyphenyl)ethylamino]-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-[(5E)-5-[[1-butyl-5-cyano-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(5E)-5-[[1-butyl-5-cyano-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is CCCCn1c(NCCc2ccc(OC)c(OC)c2)c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is XTUHDVGRKQJWBR-HZHRSRAPSA-N. The full InChI is InChI=1S/C28H32N4O6S2/c1-5-6-12-31-25(30-11-9-18-7-8-21(37-3)22(14-18)38-4)19(17(2)20(16-29)26(31)35)15-23-27(36)32(28(39)40-23)13-10-24(33)34/h7-8,14-15,30H,5-6,9-13H2,1-4H3,(H,33,34)/b23-15+.

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

3-[(5E)-5-[[1-butyl-5-cyano-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 584.72 g/mol, XLogP of 4.18, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5E)-5-[[1-butyl-5-cyano-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 18831818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).