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

C25H28N2O5S — CID 126357740

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

N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126357740) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126357740
• Molecular Formula: C25H28N2O5S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.17
• IUPAC Name: N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cc1OCC
• InChI: InChI=1S/C25H28N2O5S/c1-5-9-32-20-8-7-18(13-21(20)31-6-2)14-22-24(29)27(25(30)33-22)15-23(28)26-19-11-16(3)10-17(4)12-19/h7-8,10-14H,5-6,9,15H2,1-4H3,(H,26,28)/b22-14-
• InChIKey: YJTLQVOFMYJIQR-HMAPJEAMSA-N
• XLogP: 5.17
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126357740) is N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cc1OCC.

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

The InChIKey is YJTLQVOFMYJIQR-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-5-9-32-20-8-7-18(13-21(20)31-6-2)14-22-24(29)27(25(30)33-22)15-23(28)26-19-11-16(3)10-17(4)12-19/h7-8,10-14H,5-6,9,15H2,1-4H3,(H,26,28)/b22-14-.

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

N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 468.58 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126357740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).