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

C26H23N3O5S2 — CID 126150571

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

2-[(5Z)-2,4-dioxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 126150571) has the molecular formula C26H23N3O5S2 and a molecular weight of 521.62 g/mol. Its IUPAC name is 2-[(5Z)-2,4-dioxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-2,4-dioxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
• PubChem CID: 126150571
• Molecular Formula: C26H23N3O5S2
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.11
• IUPAC Name: 2-[(5Z)-2,4-dioxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
• SMILES: O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccccc3)o2)C1=O)Nc1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C26H23N3O5S2/c30-23(27-18-6-8-19(9-7-18)28-12-14-33-15-13-28)17-29-25(31)22(36-26(29)32)16-20-10-11-24(34-20)35-21-4-2-1-3-5-21/h1-11,16H,12-15,17H2,(H,27,30)/b22-16-
• InChIKey: JFFMDMLRKSBSMZ-JWGURIENSA-N
• XLogP: 4.94
• TPSA: 92.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-2,4-dioxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-2,4-dioxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide (CID 126150571) is 2-[(5Z)-2,4-dioxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-2,4-dioxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide is O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccccc3)o2)C1=O)Nc1ccc(N2CCOCC2)cc1.

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

The InChIKey is JFFMDMLRKSBSMZ-JWGURIENSA-N. The full InChI is InChI=1S/C26H23N3O5S2/c30-23(27-18-6-8-19(9-7-18)28-12-14-33-15-13-28)17-29-25(31)22(36-26(29)32)16-20-10-11-24(34-20)35-21-4-2-1-3-5-21/h1-11,16H,12-15,17H2,(H,27,30)/b22-16-.

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

2-[(5Z)-2,4-dioxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 521.62 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-2,4-dioxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 126150571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).