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

C20H15Br2ClN2O5S — CID 126236459

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

N-(2-chlorophenyl)-2-[(5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126236459) has the molecular formula C20H15Br2ClN2O5S and a molecular weight of 590.68 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[(5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126236459
• Molecular Formula: C20H15Br2ClN2O5S
• Molecular Weight: 590.68 g/mol
• Exact Mass: 587.88
• IUPAC Name: N-(2-chlorophenyl)-2-[(5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c(Br)c(Br)c1O
• InChI: InChI=1S/C20H15Br2ClN2O5S/c1-2-30-13-7-10(16(21)17(22)18(13)27)8-14-19(28)25(20(29)31-14)9-15(26)24-12-6-4-3-5-11(12)23/h3-8,27H,2,9H2,1H3,(H,24,26)/b14-8+
• InChIKey: CWBJGAMDJJKDOV-RIYZIHGNSA-N
• XLogP: 5.64
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
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-(2-chlorophenyl)-2-[(5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[(5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126236459) is N-(2-chlorophenyl)-2-[(5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(2-chlorophenyl)-2-[(5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c(Br)c(Br)c1O.

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

The InChIKey is CWBJGAMDJJKDOV-RIYZIHGNSA-N. The full InChI is InChI=1S/C20H15Br2ClN2O5S/c1-2-30-13-7-10(16(21)17(22)18(13)27)8-14-19(28)25(20(29)31-14)9-15(26)24-12-6-4-3-5-11(12)23/h3-8,27H,2,9H2,1H3,(H,24,26)/b14-8+.

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

N-(2-chlorophenyl)-2-[(5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 590.68 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[(5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126236459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).