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

C28H31N3O6S — CID 126361865

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

N-(2,4-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126361865) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,4-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126361865
• Molecular Formula: C28H31N3O6S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.19
• IUPAC Name: N-(2,4-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)ccc1OCC(=O)N1CCCC1
• InChI: InChI=1S/C28H31N3O6S/c1-4-36-23-14-20(8-10-22(23)37-17-26(33)30-11-5-6-12-30)15-24-27(34)31(28(35)38-24)16-25(32)29-21-9-7-18(2)13-19(21)3/h7-10,13-15H,4-6,11-12,16-17H2,1-3H3,(H,29,32)/b24-15-
• InChIKey: IAJJBTGEIXUAIH-IWIPYMOSSA-N
• XLogP: 4.38
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2,4-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2,4-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126361865) is N-(2,4-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(2,4-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)ccc1OCC(=O)N1CCCC1.

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

The InChIKey is IAJJBTGEIXUAIH-IWIPYMOSSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-4-36-23-14-20(8-10-22(23)37-17-26(33)30-11-5-6-12-30)15-24-27(34)31(28(35)38-24)16-25(32)29-21-9-7-18(2)13-19(21)3/h7-10,13-15H,4-6,11-12,16-17H2,1-3H3,(H,29,32)/b24-15-.

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

N-(2,4-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 537.64 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126361865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).