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

C21H17Br2ClN2O5S — CID 126206002

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

N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126206002) has the molecular formula C21H17Br2ClN2O5S and a molecular weight of 604.70 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126206002
• Molecular Formula: C21H17Br2ClN2O5S
• Molecular Weight: 604.70 g/mol
• Exact Mass: 601.89
• IUPAC Name: N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)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)cc(Br)c1OC
• InChI: InChI=1S/C21H17Br2ClN2O5S/c1-3-31-16-7-11(6-14(23)19(16)30-2)8-17-20(28)26(21(29)32-17)10-18(27)25-12-4-5-13(22)15(24)9-12/h4-9H,3,10H2,1-2H3,(H,25,27)/b17-8+
• InChIKey: JWRJJCNSTAIDIJ-CAOOACKPSA-N
• XLogP: 5.95
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126206002) is N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)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)cc(Br)c1OC.

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

The InChIKey is JWRJJCNSTAIDIJ-CAOOACKPSA-N. The full InChI is InChI=1S/C21H17Br2ClN2O5S/c1-3-31-16-7-11(6-14(23)19(16)30-2)8-17-20(28)26(21(29)32-17)10-18(27)25-12-4-5-13(22)15(24)9-12/h4-9H,3,10H2,1-2H3,(H,25,27)/b17-8+.

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

N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 604.70 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126206002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).