2-[(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide

C21H18BrClN2O5S — CID 126189168

About 2-[(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide

2-[(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 126189168) has the molecular formula C21H18BrClN2O5S and a molecular weight of 525.81 g/mol. Its IUPAC name is 2-[(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
• PubChem CID: 126189168
• Molecular Formula: C21H18BrClN2O5S
• Molecular Weight: 525.81 g/mol
• Exact Mass: 523.98
• IUPAC Name: 2-[(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)c(Br)cc1O
• InChI: InChI=1S/C21H18BrClN2O5S/c1-3-30-17-6-12(14(22)9-16(17)26)7-18-20(28)25(21(29)31-18)10-19(27)24-13-5-4-11(2)15(23)8-13/h4-9,26H,3,10H2,1-2H3,(H,24,27)/b18-7-
• InChIKey: PURJSQBRESNGLR-WSVATBPTSA-N
• XLogP: 5.19
• 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	525.81
LogP ≤ 5	5.19
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 2-[(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide (CID 126189168) is 2-[(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide.

What is the SMILES notation for 2-[(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide is CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)c(Br)cc1O.

What is the InChIKey of 2-[(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide?

The InChIKey is PURJSQBRESNGLR-WSVATBPTSA-N. The full InChI is InChI=1S/C21H18BrClN2O5S/c1-3-30-17-6-12(14(22)9-16(17)26)7-18-20(28)25(21(29)31-18)10-19(27)24-13-5-4-11(2)15(23)8-13/h4-9,26H,3,10H2,1-2H3,(H,24,27)/b18-7-.

What are the key properties of 2-[(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide?

2-[(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 525.81 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 126189168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).