2-[(5Z)-5-[[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide

C29H26FN3O6S — CID 126278070

About 2-[(5Z)-5-[[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide

2-[(5Z)-5-[[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 126278070) has the molecular formula C29H26FN3O6S and a molecular weight of 563.61 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126278070
• Molecular Formula: C29H26FN3O6S
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.15
• IUPAC Name: 2-[(5Z)-5-[[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
• SMILES: CCc1ccc(NC(=O)COc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)cc2OC)cc1
• InChI: InChI=1S/C29H26FN3O6S/c1-3-18-4-9-21(10-5-18)32-27(35)17-39-23-13-6-19(14-24(23)38-2)15-25-28(36)33(29(37)40-25)16-26(34)31-22-11-7-20(30)8-12-22/h4-15H,3,16-17H2,1-2H3,(H,31,34)(H,32,35)/b25-15-
• InChIKey: DZQNLHDTIUSOID-MYYYXRDXSA-N
• XLogP: 5.09
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	5.09
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-[(5Z)-5-[[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide (CID 126278070) is 2-[(5Z)-5-[[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[(5Z)-5-[[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide is CCc1ccc(NC(=O)COc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)cc2OC)cc1.

What is the InChIKey of 2-[(5Z)-5-[[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide?

The InChIKey is DZQNLHDTIUSOID-MYYYXRDXSA-N. The full InChI is InChI=1S/C29H26FN3O6S/c1-3-18-4-9-21(10-5-18)32-27(35)17-39-23-13-6-19(14-24(23)38-2)15-25-28(36)33(29(37)40-25)16-26(34)31-22-11-7-20(30)8-12-22/h4-15H,3,16-17H2,1-2H3,(H,31,34)(H,32,35)/b25-15-.

What are the key properties of 2-[(5Z)-5-[[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide?

2-[(5Z)-5-[[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 563.61 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126278070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).