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

C31H31N3O6S — CID 126277545

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

N-(3,5-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126277545) has the molecular formula C31H31N3O6S and a molecular weight of 573.67 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,5-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126277545
• Molecular Formula: C31H31N3O6S
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.19
• IUPAC Name: N-(3,5-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)ccc1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C31H31N3O6S/c1-5-39-26-15-22(10-11-25(26)40-18-29(36)33-24-9-7-6-8-21(24)4)16-27-30(37)34(31(38)41-27)17-28(35)32-23-13-19(2)12-20(3)14-23/h6-16H,5,17-18H2,1-4H3,(H,32,35)(H,33,36)/b27-16-
• InChIKey: CBEXKDLGIDJRHJ-YUMHPJSZSA-N
• XLogP: 5.70
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	5.70
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 N-(3,5-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3,5-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126277545) is N-(3,5-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]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-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(3,5-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)ccc1OCC(=O)Nc1ccccc1C.

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

The InChIKey is CBEXKDLGIDJRHJ-YUMHPJSZSA-N. The full InChI is InChI=1S/C31H31N3O6S/c1-5-39-26-15-22(10-11-25(26)40-18-29(36)33-24-9-7-6-8-21(24)4)16-27-30(37)34(31(38)41-27)17-28(35)32-23-13-19(2)12-20(3)14-23/h6-16H,5,17-18H2,1-4H3,(H,32,35)(H,33,36)/b27-16-.

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

N-(3,5-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 573.67 g/mol, XLogP of 5.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126277545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).