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

C28H27N3O5S — CID 126204598

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

2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide (PubChem CID 126204598) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is 2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide
• PubChem CID: 126204598
• Molecular Formula: C28H27N3O5S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.17
• IUPAC Name: 2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide
• SMILES: CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2N2CCOCC2)C1=O
• InChI: InChI=1S/C28H27N3O5S/c1-2-36-24-12-11-19-7-3-4-8-20(19)21(24)17-25-27(33)31(28(34)37-25)18-26(32)29-22-9-5-6-10-23(22)30-13-15-35-16-14-30/h3-12,17H,2,13-16,18H2,1H3,(H,29,32)/b25-17+
• InChIKey: FAJIICSXCAOGCA-KOEQRZSOSA-N
• XLogP: 4.75
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', '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-[(2-ethoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide (CID 126204598) is 2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide is CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2N2CCOCC2)C1=O.

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

The InChIKey is FAJIICSXCAOGCA-KOEQRZSOSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-2-36-24-12-11-19-7-3-4-8-20(19)21(24)17-25-27(33)31(28(34)37-25)18-26(32)29-22-9-5-6-10-23(22)30-13-15-35-16-14-30/h3-12,17H,2,13-16,18H2,1H3,(H,29,32)/b25-17+.

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

2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide has a molecular weight of 517.61 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 126204598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).