2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide

C25H26BrN3O5S — CID 126275980

About 2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide

2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 126275980) has the molecular formula C25H26BrN3O5S and a molecular weight of 560.47 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
• PubChem CID: 126275980
• Molecular Formula: C25H26BrN3O5S
• Molecular Weight: 560.47 g/mol
• Exact Mass: 559.08
• IUPAC Name: 2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
• SMILES: CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1Br
• InChI: InChI=1S/C25H26BrN3O5S/c1-2-11-34-21-8-3-17(14-20(21)26)15-22-24(31)29(25(32)35-22)16-23(30)27-18-4-6-19(7-5-18)28-9-12-33-13-10-28/h3-8,14-15H,2,9-13,16H2,1H3,(H,27,30)/b22-15-
• InChIKey: FCDNSZJVDYNGDD-JCMHNJIXSA-N
• XLogP: 4.75
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.47
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide (CID 126275980) is 2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide is CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1Br.

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

The InChIKey is FCDNSZJVDYNGDD-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H26BrN3O5S/c1-2-11-34-21-8-3-17(14-20(21)26)15-22-24(31)29(25(32)35-22)16-23(30)27-18-4-6-19(7-5-18)28-9-12-33-13-10-28/h3-8,14-15H,2,9-13,16H2,1H3,(H,27,30)/b22-15-.

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

2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 560.47 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 126275980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).