2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide

C28H26N2O5S — CID 126278251

About 2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide

2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide (PubChem CID 126278251) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
• PubChem CID: 126278251
• Molecular Formula: C28H26N2O5S
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.16
• IUPAC Name: 2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
• SMILES: C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc(OCC)c1OC
• InChI: InChI=1S/C28H26N2O5S/c1-4-9-20-14-18(15-23(35-5-2)26(20)34-3)16-24-27(32)30(28(33)36-24)17-25(31)29-22-13-8-11-19-10-6-7-12-21(19)22/h4,6-8,10-16H,1,5,9,17H2,2-3H3,(H,29,31)/b24-16+
• InChIKey: LLOOPFHWGOFENY-LFVJCYFKSA-N
• XLogP: 5.65
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide (CID 126278251) is 2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?

The canonical SMILES for 2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide is C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc(OCC)c1OC.

What is the InChIKey of 2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?

The InChIKey is LLOOPFHWGOFENY-LFVJCYFKSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-4-9-20-14-18(15-23(35-5-2)26(20)34-3)16-24-27(32)30(28(33)36-24)17-25(31)29-22-13-8-11-19-10-6-7-12-21(19)22/h4,6-8,10-16H,1,5,9,17H2,2-3H3,(H,29,31)/b24-16+.

What are the key properties of 2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?

2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide has a molecular weight of 502.59 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 126278251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).