2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide

C29H25BrClN3O6S — CID 126189219

About 2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide

2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide (PubChem CID 126189219) has the molecular formula C29H25BrClN3O6S and a molecular weight of 658.96 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
• PubChem CID: 126189219
• Molecular Formula: C29H25BrClN3O6S
• Molecular Weight: 658.96 g/mol
• Exact Mass: 657.03
• IUPAC Name: 2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
• SMILES: CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)Nc4ccc(Br)c(Cl)c4)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C29H25BrClN3O6S/c1-3-17-4-7-19(8-5-17)32-26(35)15-34-28(37)25(41-29(34)38)13-18-6-11-23(24(12-18)39-2)40-16-27(36)33-20-9-10-21(30)22(31)14-20/h4-14H,3,15-16H2,1-2H3,(H,32,35)(H,33,36)/b25-13+
• InChIKey: PLSPHIIQLYZVGW-DHRITJCHSA-N
• XLogP: 6.37
• 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	658.96
LogP ≤ 5	6.37
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-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide (CID 126189219) is 2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)Nc4ccc(Br)c(Cl)c4)c(OC)c3)C2=O)cc1.

What is the InChIKey of 2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide?

The InChIKey is PLSPHIIQLYZVGW-DHRITJCHSA-N. The full InChI is InChI=1S/C29H25BrClN3O6S/c1-3-17-4-7-19(8-5-17)32-26(35)15-34-28(37)25(41-29(34)38)13-18-6-11-23(24(12-18)39-2)40-16-27(36)33-20-9-10-21(30)22(31)14-20/h4-14H,3,15-16H2,1-2H3,(H,32,35)(H,33,36)/b25-13+.

What are the key properties of 2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide?

2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide has a molecular weight of 658.96 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 126189219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).