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

C28H22BrCl2N3O6S — CID 126203804

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

N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126203804) has the molecular formula C28H22BrCl2N3O6S and a molecular weight of 679.38 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126203804
• Molecular Formula: C28H22BrCl2N3O6S
• Molecular Weight: 679.38 g/mol
• Exact Mass: 676.98
• IUPAC Name: N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C28H22BrCl2N3O6S/c1-2-39-23-10-16(6-9-22(23)40-15-26(36)33-18-5-3-4-17(30)12-18)11-24-27(37)34(28(38)41-24)14-25(35)32-19-7-8-20(29)21(31)13-19/h3-13H,2,14-15H2,1H3,(H,32,35)(H,33,36)/b24-11+
• InChIKey: IZTWCMVQIZORES-BHGWPJFGSA-N
• XLogP: 6.85
• 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	679.38
LogP ≤ 5	6.85
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-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126203804) is N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1.

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

The InChIKey is IZTWCMVQIZORES-BHGWPJFGSA-N. The full InChI is InChI=1S/C28H22BrCl2N3O6S/c1-2-39-23-10-16(6-9-22(23)40-15-26(36)33-18-5-3-4-17(30)12-18)11-24-27(37)34(28(38)41-24)14-25(35)32-19-7-8-20(29)21(31)13-19/h3-13H,2,14-15H2,1H3,(H,32,35)(H,33,36)/b24-11+.

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

N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 679.38 g/mol, XLogP of 6.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126203804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).