2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide

C33H34N2O5S — CID 126378725

About 2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide

2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 126378725) has the molecular formula C33H34N2O5S and a molecular weight of 570.71 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
• PubChem CID: 126378725
• Molecular Formula: C33H34N2O5S
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.22
• IUPAC Name: 2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
• SMILES: C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc(OCC)c1OCc1ccccc1
• InChI: InChI=1S/C33H34N2O5S/c1-6-11-26-16-25(17-27(39-7-2)31(26)40-20-24-12-9-8-10-13-24)18-28-32(37)35(33(38)41-28)19-29(36)34-30-22(4)14-21(3)15-23(30)5/h6,8-10,12-18H,1,7,11,19-20H2,2-5H3,(H,34,36)/b28-18-
• InChIKey: KCDYACMVUQAXBZ-VEILYXNESA-N
• XLogP: 6.99
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	6.99
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-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (CID 126378725) is 2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide.

What is the SMILES notation for 2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide is C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc(OCC)c1OCc1ccccc1.

What is the InChIKey of 2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The InChIKey is KCDYACMVUQAXBZ-VEILYXNESA-N. The full InChI is InChI=1S/C33H34N2O5S/c1-6-11-26-16-25(17-27(39-7-2)31(26)40-20-24-12-9-8-10-13-24)18-28-32(37)35(33(38)41-28)19-29(36)34-30-22(4)14-21(3)15-23(30)5/h6,8-10,12-18H,1,7,11,19-20H2,2-5H3,(H,34,36)/b28-18-.

What are the key properties of 2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 570.71 g/mol, XLogP of 6.99, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 126378725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).