2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide

C26H21Cl2N3O5S — CID 126167520

About 2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide

2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 126167520) has the molecular formula C26H21Cl2N3O5S and a molecular weight of 558.44 g/mol. Its IUPAC name is 2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
• PubChem CID: 126167520
• Molecular Formula: C26H21Cl2N3O5S
• Molecular Weight: 558.44 g/mol
• Exact Mass: 557.06
• IUPAC Name: 2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C1=O)Nc1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C26H21Cl2N3O5S/c27-16-1-7-21(28)20(13-16)22-8-6-19(36-22)14-23-25(33)31(26(34)37-23)15-24(32)29-17-2-4-18(5-3-17)30-9-11-35-12-10-30/h1-8,13-14H,9-12,15H2,(H,29,32)/b23-14+
• InChIKey: LHDOYDGCCKSNFY-OEAKJJBVSA-N
• XLogP: 5.76
• TPSA: 92.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.44
LogP ≤ 5	5.76
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-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide (CID 126167520) is 2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide is O=C(CN1C(=O)S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C1=O)Nc1ccc(N2CCOCC2)cc1.

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

The InChIKey is LHDOYDGCCKSNFY-OEAKJJBVSA-N. The full InChI is InChI=1S/C26H21Cl2N3O5S/c27-16-1-7-21(28)20(13-16)22-8-6-19(36-22)14-23-25(33)31(26(34)37-23)15-24(32)29-17-2-4-18(5-3-17)30-9-11-35-12-10-30/h1-8,13-14H,9-12,15H2,(H,29,32)/b23-14+.

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

2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 558.44 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 126167520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).