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

C22H18Cl2N2O7S — CID 126157362

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

methyl 2-chloro-5-[[2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126157362) has the molecular formula C22H18Cl2N2O7S and a molecular weight of 525.37 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-chloro-5-[[2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126157362
• Molecular Formula: C22H18Cl2N2O7S
• Molecular Weight: 525.37 g/mol
• Exact Mass: 524.02
• IUPAC Name: methyl 2-chloro-5-[[2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)cc(Cl)c1O
• InChI: InChI=1S/C22H18Cl2N2O7S/c1-3-33-16-7-11(6-15(24)19(16)28)8-17-20(29)26(22(31)34-17)10-18(27)25-12-4-5-14(23)13(9-12)21(30)32-2/h4-9,28H,3,10H2,1-2H3,(H,25,27)/b17-8-
• InChIKey: AAWRMELVDKMUPM-IUXPMGMMSA-N
• XLogP: 4.56
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.37
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 2-chloro-5-[[2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126157362) is methyl 2-chloro-5-[[2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

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

The canonical SMILES for methyl 2-chloro-5-[[2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)cc(Cl)c1O.

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

The InChIKey is AAWRMELVDKMUPM-IUXPMGMMSA-N. The full InChI is InChI=1S/C22H18Cl2N2O7S/c1-3-33-16-7-11(6-15(24)19(16)28)8-17-20(29)26(22(31)34-17)10-18(27)25-12-4-5-14(23)13(9-12)21(30)32-2/h4-9,28H,3,10H2,1-2H3,(H,25,27)/b17-8-.

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

methyl 2-chloro-5-[[2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 525.37 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-chloro-5-[[2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126157362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).