2-[(5E)-5-[[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide

C32H33N3O6S — CID 126344472

About 2-[(5E)-5-[[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide

2-[(5E)-5-[[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 126344472) has the molecular formula C32H33N3O6S and a molecular weight of 587.70 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 126344472
• Molecular Formula: C32H33N3O6S
• Molecular Weight: 587.70 g/mol
• Exact Mass: 587.21
• IUPAC Name: 2-[(5E)-5-[[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)ccc1OCC(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C32H33N3O6S/c1-5-40-27-16-22(9-14-26(27)41-19-30(37)34-25-8-6-7-21(4)15-25)17-28-31(38)35(32(39)42-28)18-29(36)33-24-12-10-23(11-13-24)20(2)3/h6-17,20H,5,18-19H2,1-4H3,(H,33,36)(H,34,37)/b28-17+
• InChIKey: IBISPLAYBVDBCJ-OGLMXYFKSA-N
• XLogP: 6.21
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.70
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
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 2-[(5E)-5-[[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide (CID 126344472) is 2-[(5E)-5-[[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)ccc1OCC(=O)Nc1cccc(C)c1.

What is the InChIKey of 2-[(5E)-5-[[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide?

The InChIKey is IBISPLAYBVDBCJ-OGLMXYFKSA-N. The full InChI is InChI=1S/C32H33N3O6S/c1-5-40-27-16-22(9-14-26(27)41-19-30(37)34-25-8-6-7-21(4)15-25)17-28-31(38)35(32(39)42-28)18-29(36)33-24-12-10-23(11-13-24)20(2)3/h6-17,20H,5,18-19H2,1-4H3,(H,33,36)(H,34,37)/b28-17+.

What are the key properties of 2-[(5E)-5-[[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide?

2-[(5E)-5-[[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 587.70 g/mol, XLogP of 6.21, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 126344472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).