4-[(5E)-5-[(3-ethoxy-4-nonan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C25H35NO5S2 — CID 6531926

About 4-[(5E)-5-[(3-ethoxy-4-nonan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[(5E)-5-[(3-ethoxy-4-nonan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 6531926) has the molecular formula C25H35NO5S2 and a molecular weight of 493.69 g/mol. Its IUPAC name is 4-[(5E)-5-[(3-ethoxy-4-nonan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(5E)-5-[(3-ethoxy-4-nonan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 6531926
• Molecular Formula: C25H35NO5S2
• Molecular Weight: 493.69 g/mol
• Exact Mass: 493.20
• IUPAC Name: 4-[(5E)-5-[(3-ethoxy-4-nonan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: CCCCCCCC(C)Oc1ccc(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)cc1OCC
• InChI: InChI=1S/C25H35NO5S2/c1-4-6-7-8-9-11-18(3)31-20-14-13-19(16-21(20)30-5-2)17-22-24(29)26(25(32)33-22)15-10-12-23(27)28/h13-14,16-18H,4-12,15H2,1-3H3,(H,27,28)/b22-17+
• InChIKey: LVZMAEIWGUQKMF-OQKWZONESA-N
• XLogP: 6.28
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.69
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 4-[(5E)-5-[(3-ethoxy-4-nonan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[(5E)-5-[(3-ethoxy-4-nonan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 6531926) is 4-[(5E)-5-[(3-ethoxy-4-nonan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

What is the SMILES notation for 4-[(5E)-5-[(3-ethoxy-4-nonan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The canonical SMILES for 4-[(5E)-5-[(3-ethoxy-4-nonan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is CCCCCCCC(C)Oc1ccc(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)cc1OCC.

What is the InChIKey of 4-[(5E)-5-[(3-ethoxy-4-nonan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The InChIKey is LVZMAEIWGUQKMF-OQKWZONESA-N. The full InChI is InChI=1S/C25H35NO5S2/c1-4-6-7-8-9-11-18(3)31-20-14-13-19(16-21(20)30-5-2)17-22-24(29)26(25(32)33-22)15-10-12-23(27)28/h13-14,16-18H,4-12,15H2,1-3H3,(H,27,28)/b22-17+.

What are the key properties of 4-[(5E)-5-[(3-ethoxy-4-nonan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

4-[(5E)-5-[(3-ethoxy-4-nonan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 493.69 g/mol, XLogP of 6.28, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5E)-5-[(3-ethoxy-4-nonan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 6531926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).