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

C22H17ClI2N2O6S — CID 126163048

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

methyl 2-chloro-5-[[2-[(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126163048) has the molecular formula C22H17ClI2N2O6S and a molecular weight of 726.71 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-[(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-chloro-5-[[2-[(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126163048
• Molecular Formula: C22H17ClI2N2O6S
• Molecular Weight: 726.71 g/mol
• Exact Mass: 725.86
• IUPAC Name: methyl 2-chloro-5-[[2-[(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCOc1c(I)cc(I)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(Cl)c(C(=O)OC)c2)C1=O
• InChI: InChI=1S/C22H17ClI2N2O6S/c1-3-33-19-11(6-12(24)8-16(19)25)7-17-20(29)27(22(31)34-17)10-18(28)26-13-4-5-15(23)14(9-13)21(30)32-2/h4-9H,3,10H2,1-2H3,(H,26,28)/b17-7+
• InChIKey: GZDOAKLTVIXPTJ-REZTVBANSA-N
• XLogP: 5.41
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.71
LogP ≤ 5	5.41
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': 'iodine', '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-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 2-chloro-5-[[2-[(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126163048) is methyl 2-chloro-5-[[2-[(5E)-5-[(2-ethoxy-3,5-diiodophenyl)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-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for methyl 2-chloro-5-[[2-[(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCOc1c(I)cc(I)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(Cl)c(C(=O)OC)c2)C1=O.

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

The InChIKey is GZDOAKLTVIXPTJ-REZTVBANSA-N. The full InChI is InChI=1S/C22H17ClI2N2O6S/c1-3-33-19-11(6-12(24)8-16(19)25)7-17-20(29)27(22(31)34-17)10-18(28)26-13-4-5-15(23)14(9-13)21(30)32-2/h4-9H,3,10H2,1-2H3,(H,26,28)/b17-7+.

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

methyl 2-chloro-5-[[2-[(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 726.71 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-chloro-5-[[2-[(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126163048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).