2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide

C32H31ClN2O6S — CID 126109951

About 2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide

2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 126109951) has the molecular formula C32H31ClN2O6S and a molecular weight of 607.13 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 126109951
• Molecular Formula: C32H31ClN2O6S
• Molecular Weight: 607.13 g/mol
• Exact Mass: 606.16
• IUPAC Name: 2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
• SMILES: C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C32H31ClN2O6S/c1-4-7-23-16-22(17-27(40-6-3)30(23)41-20-21-8-10-24(33)11-9-21)18-28-31(37)35(32(38)42-28)19-29(36)34-25-12-14-26(15-13-25)39-5-2/h4,8-18H,1,5-7,19-20H2,2-3H3,(H,34,36)/b28-18+
• InChIKey: DMSYKHKLLUWWMU-MTDXEUNCSA-N
• XLogP: 7.12
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.13
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (CID 126109951) is 2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1.

What is the InChIKey of 2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?

The InChIKey is DMSYKHKLLUWWMU-MTDXEUNCSA-N. The full InChI is InChI=1S/C32H31ClN2O6S/c1-4-7-23-16-22(17-27(40-6-3)30(23)41-20-21-8-10-24(33)11-9-21)18-28-31(37)35(32(38)42-28)19-29(36)34-25-12-14-26(15-13-25)39-5-2/h4,8-18H,1,5-7,19-20H2,2-3H3,(H,34,36)/b28-18+.

What are the key properties of 2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?

2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 607.13 g/mol, XLogP of 7.12, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 126109951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).