methyl 2-chloro-5-[[2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C26H25ClN2O7S — CID 126181262

About methyl 2-chloro-5-[[2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

methyl 2-chloro-5-[[2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126181262) has the molecular formula C26H25ClN2O7S and a molecular weight of 545.01 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-chloro-5-[[2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126181262
• Molecular Formula: C26H25ClN2O7S
• Molecular Weight: 545.01 g/mol
• Exact Mass: 544.11
• IUPAC Name: methyl 2-chloro-5-[[2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)cc(OCC)c1OC
• InChI: InChI=1S/C26H25ClN2O7S/c1-5-7-16-10-15(11-20(36-6-2)23(16)34-3)12-21-24(31)29(26(33)37-21)14-22(30)28-17-8-9-19(27)18(13-17)25(32)35-4/h5,8-13H,1,6-7,14H2,2-4H3,(H,28,30)/b21-12+
• InChIKey: XCKJVRMCOYOANE-CIAFOILYSA-N
• XLogP: 4.94
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.01
LogP ≤ 5	4.94
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 methyl 2-chloro-5-[[2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 2-chloro-5-[[2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126181262) is methyl 2-chloro-5-[[2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

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

The canonical SMILES for methyl 2-chloro-5-[[2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)cc(OCC)c1OC.

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

The InChIKey is XCKJVRMCOYOANE-CIAFOILYSA-N. The full InChI is InChI=1S/C26H25ClN2O7S/c1-5-7-16-10-15(11-20(36-6-2)23(16)34-3)12-21-24(31)29(26(33)37-21)14-22(30)28-17-8-9-19(27)18(13-17)25(32)35-4/h5,8-13H,1,6-7,14H2,2-4H3,(H,28,30)/b21-12+.

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

methyl 2-chloro-5-[[2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 545.01 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-chloro-5-[[2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126181262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).