4-ethoxy-N-[1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide

C26H28FN3O5S — CID 6058872

About 4-ethoxy-N-[1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide

4-ethoxy-N-[1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 6058872) has the molecular formula C26H28FN3O5S and a molecular weight of 513.59 g/mol. Its IUPAC name is 4-ethoxy-N-[1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-ethoxy-N-[1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 6058872
• Molecular Formula: C26H28FN3O5S
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.17
• IUPAC Name: 4-ethoxy-N-[1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
• SMILES: CCOc1ccc(C(=O)NC(C(=O)NCCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)C(C)C)cc1
• InChI: InChI=1S/C26H28FN3O5S/c1-4-35-20-11-7-18(8-12-20)23(31)29-22(16(2)3)24(32)28-13-14-30-25(33)21(36-26(30)34)15-17-5-9-19(27)10-6-17/h5-12,15-16,22H,4,13-14H2,1-3H3,(H,28,32)(H,29,31)/b21-15-
• InChIKey: QCOMPRJXSOHFBX-QNGOZBTKSA-N
• XLogP: 3.83
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-ethoxy-N-[1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 6058872) is 4-ethoxy-N-[1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 4-ethoxy-N-[1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 4-ethoxy-N-[1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide is CCOc1ccc(C(=O)NC(C(=O)NCCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)C(C)C)cc1.

What is the InChIKey of 4-ethoxy-N-[1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?

The InChIKey is QCOMPRJXSOHFBX-QNGOZBTKSA-N. The full InChI is InChI=1S/C26H28FN3O5S/c1-4-35-20-11-7-18(8-12-20)23(31)29-22(16(2)3)24(32)28-13-14-30-25(33)21(36-26(30)34)15-17-5-9-19(27)10-6-17/h5-12,15-16,22H,4,13-14H2,1-3H3,(H,28,32)(H,29,31)/b21-15-.

What are the key properties of 4-ethoxy-N-[1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?

4-ethoxy-N-[1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 513.59 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-[1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 6058872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).