ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C24H21ClN2O6S — CID 126334663

About ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126334663) has the molecular formula C24H21ClN2O6S and a molecular weight of 500.96 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126334663
• Molecular Formula: C24H21ClN2O6S
• Molecular Weight: 500.96 g/mol
• Exact Mass: 500.08
• IUPAC Name: ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OCC)c3)C2=O)c1
• InChI: InChI=1S/C24H21ClN2O6S/c1-3-10-33-17-7-5-6-15(11-17)12-20-22(29)27(24(31)34-20)14-21(28)26-16-8-9-19(25)18(13-16)23(30)32-4-2/h3,5-9,11-13H,1,4,10,14H2,2H3,(H,26,28)/b20-12+
• InChIKey: WXKJQGXVVRFFCU-UDWIEESQSA-N
• XLogP: 4.76
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.96
LogP ≤ 5	4.76
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 ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126334663) is ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OCC)c3)C2=O)c1.

What is the InChIKey of ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The InChIKey is WXKJQGXVVRFFCU-UDWIEESQSA-N. The full InChI is InChI=1S/C24H21ClN2O6S/c1-3-10-33-17-7-5-6-15(11-17)12-20-22(29)27(24(31)34-20)14-21(28)26-16-8-9-19(25)18(13-16)23(30)32-4-2/h3,5-9,11-13H,1,4,10,14H2,2H3,(H,26,28)/b20-12+.

What are the key properties of ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 500.96 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126334663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).