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

C25H23BrN2O5S — CID 126357922

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

2-[(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 126357922) has the molecular formula C25H23BrN2O5S and a molecular weight of 543.44 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 126357922
• Molecular Formula: C25H23BrN2O5S
• Molecular Weight: 543.44 g/mol
• Exact Mass: 542.05
• IUPAC Name: 2-[(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
• SMILES: C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc1OC
• InChI: InChI=1S/C25H23BrN2O5S/c1-5-10-33-23-19(26)11-16(12-20(23)32-4)13-21-24(30)28(25(31)34-21)14-22(29)27-18-8-6-17(7-9-18)15(2)3/h1,6-9,11-13,15H,10,14H2,2-4H3,(H,27,29)/b21-13-
• InChIKey: XJOJUPDOMVJYIS-BKUYFWCQSA-N
• XLogP: 5.27
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.44
LogP ≤ 5	5.27
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-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide (CID 126357922) is 2-[(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide is C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc1OC.

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

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

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

2-[(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 543.44 g/mol, XLogP of 5.27, 8 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-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 126357922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).