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

C32H32N2O5S — CID 126177597

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

N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126177597) has the molecular formula C32H32N2O5S and a molecular weight of 556.68 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126177597
• Molecular Formula: C32H32N2O5S
• Molecular Weight: 556.68 g/mol
• Exact Mass: 556.20
• IUPAC Name: N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-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)c1OCc1ccccc1
• InChI: InChI=1S/C32H32N2O5S/c1-5-10-25-16-24(17-27(38-6-2)30(25)39-20-23-11-8-7-9-12-23)18-28-31(36)34(32(37)40-28)19-29(35)33-26-14-13-21(3)22(4)15-26/h5,7-9,11-18H,1,6,10,19-20H2,2-4H3,(H,33,35)/b28-18-
• InChIKey: ZDZRLZOJPZZPKR-VEILYXNESA-N
• XLogP: 6.68
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.68
LogP ≤ 5	6.68
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-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126177597) is N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-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-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-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)c1OCc1ccccc1.

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

The InChIKey is ZDZRLZOJPZZPKR-VEILYXNESA-N. The full InChI is InChI=1S/C32H32N2O5S/c1-5-10-25-16-24(17-27(38-6-2)30(25)39-20-23-11-8-7-9-12-23)18-28-31(36)34(32(37)40-28)19-29(35)33-26-14-13-21(3)22(4)15-26/h5,7-9,11-18H,1,6,10,19-20H2,2-4H3,(H,33,35)/b28-18-.

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

N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 556.68 g/mol, XLogP of 6.68, 11 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-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126177597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).