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

C28H23BrClN3O6S2 — CID 126171955

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

2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 126171955) has the molecular formula C28H23BrClN3O6S2 and a molecular weight of 677.00 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-(3-methylsulfanylphenyl)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-(3-methylsulfanylphenyl)acetamide
• PubChem CID: 126171955
• Molecular Formula: C28H23BrClN3O6S2
• Molecular Weight: 677.00 g/mol
• Exact Mass: 674.99
• 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-(3-methylsulfanylphenyl)acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)ccc1OCC(=O)Nc1ccc(Br)c(Cl)c1
• InChI: InChI=1S/C28H23BrClN3O6S2/c1-38-23-10-16(6-9-22(23)39-15-26(35)32-18-7-8-20(29)21(30)13-18)11-24-27(36)33(28(37)41-24)14-25(34)31-17-4-3-5-19(12-17)40-2/h3-13H,14-15H2,1-2H3,(H,31,34)(H,32,35)/b24-11+
• InChIKey: AOQHNATYIDONQS-BHGWPJFGSA-N
• XLogP: 6.53
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.00
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(3-methylsulfanylphenyl)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-(3-methylsulfanylphenyl)acetamide (CID 126171955) is 2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)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-(3-methylsulfanylphenyl)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-(3-methylsulfanylphenyl)acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)ccc1OCC(=O)Nc1ccc(Br)c(Cl)c1.

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-(3-methylsulfanylphenyl)acetamide?

The InChIKey is AOQHNATYIDONQS-BHGWPJFGSA-N. The full InChI is InChI=1S/C28H23BrClN3O6S2/c1-38-23-10-16(6-9-22(23)39-15-26(35)32-18-7-8-20(29)21(30)13-18)11-24-27(36)33(28(37)41-24)14-25(34)31-17-4-3-5-19(12-17)40-2/h3-13H,14-15H2,1-2H3,(H,31,34)(H,32,35)/b24-11+.

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-(3-methylsulfanylphenyl)acetamide?

2-[(5E)-5-[[4-[2-(4-bromo-3-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 677.00 g/mol, XLogP of 6.53, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 126171955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).