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

C34H35N3O6S — CID 126202466

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

2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide (PubChem CID 126202466) has the molecular formula C34H35N3O6S and a molecular weight of 613.74 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide
• PubChem CID: 126202466
• Molecular Formula: C34H35N3O6S
• Molecular Weight: 613.74 g/mol
• Exact Mass: 613.22
• IUPAC Name: 2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide
• SMILES: C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc(OCC)c1OCc1ccccc1
• InChI: InChI=1S/C34H35N3O6S/c1-3-10-26-19-25(20-29(42-4-2)32(26)43-23-24-11-6-5-7-12-24)21-30-33(39)37(34(40)44-30)22-31(38)35-27-13-8-9-14-28(27)36-15-17-41-18-16-36/h3,5-9,11-14,19-21H,1,4,10,15-18,22-23H2,2H3,(H,35,38)/b30-21-
• InChIKey: OGPQLVYPWSATQT-OFWBYEQRSA-N
• XLogP: 5.90
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.74
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide (CID 126202466) is 2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide is C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc(OCC)c1OCc1ccccc1.

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

The InChIKey is OGPQLVYPWSATQT-OFWBYEQRSA-N. The full InChI is InChI=1S/C34H35N3O6S/c1-3-10-26-19-25(20-29(42-4-2)32(26)43-23-24-11-6-5-7-12-24)21-30-33(39)37(34(40)44-30)22-31(38)35-27-13-8-9-14-28(27)36-15-17-41-18-16-36/h3,5-9,11-14,19-21H,1,4,10,15-18,22-23H2,2H3,(H,35,38)/b30-21-.

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

2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide has a molecular weight of 613.74 g/mol, XLogP of 5.90, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 126202466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).