2-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide

C25H23BrN2O5S — CID 126185912

About 2-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide

2-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide (PubChem CID 126185912) has the molecular formula C25H23BrN2O5S and a molecular weight of 543.44 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
• PubChem CID: 126185912
• Molecular Formula: C25H23BrN2O5S
• Molecular Weight: 543.44 g/mol
• Exact Mass: 542.05
• IUPAC Name: 2-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
• SMILES: C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)cc1OCC
• InChI: InChI=1S/C25H23BrN2O5S/c1-4-11-33-23-19(26)12-17(13-20(23)32-6-3)14-21-24(30)28(25(31)34-21)15-22(29)27-18-9-7-16(5-2)8-10-18/h1,7-10,12-14H,5-6,11,15H2,2-3H3,(H,27,29)/b21-14-
• InChIKey: SETSEYGOYILZNJ-STZFKDTASA-N
• XLogP: 5.10
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.44
LogP ≤ 5	5.10
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide (CID 126185912) is 2-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide is C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)cc1OCC.

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

The InChIKey is SETSEYGOYILZNJ-STZFKDTASA-N. The full InChI is InChI=1S/C25H23BrN2O5S/c1-4-11-33-23-19(26)12-17(13-20(23)32-6-3)14-21-24(30)28(25(31)34-21)15-22(29)27-18-9-7-16(5-2)8-10-18/h1,7-10,12-14H,5-6,11,15H2,2-3H3,(H,27,29)/b21-14-.

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

2-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide has a molecular weight of 543.44 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 126185912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).