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

C26H28N2O5S — CID 126166074

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

N-(3,4-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126166074) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126166074
• Molecular Formula: C26H28N2O5S
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.17
• IUPAC Name: N-(3,4-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc(OCC)c1OC
• InChI: InChI=1S/C26H28N2O5S/c1-6-8-19-12-18(13-21(33-7-2)24(19)32-5)14-22-25(30)28(26(31)34-22)15-23(29)27-20-10-9-16(3)17(4)11-20/h6,9-14H,1,7-8,15H2,2-5H3,(H,27,29)/b22-14+
• InChIKey: USQBKNRLJSNSNU-HYARGMPZSA-N
• XLogP: 5.11
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	5.11
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 N-(3,4-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3,4-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126166074) is N-(3,4-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(3,4-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc(OCC)c1OC.

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

The InChIKey is USQBKNRLJSNSNU-HYARGMPZSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-6-8-19-12-18(13-21(33-7-2)24(19)32-5)14-22-25(30)28(26(31)34-22)15-23(29)27-20-10-9-16(3)17(4)11-20/h6,9-14H,1,7-8,15H2,2-5H3,(H,27,29)/b22-14+.

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

N-(3,4-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 480.59 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126166074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).