methyl 5-[[2-[(5E)-5-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate

C24H21ClN2O8S — CID 126169557

About methyl 5-[[2-[(5E)-5-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate

methyl 5-[[2-[(5E)-5-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate (PubChem CID 126169557) has the molecular formula C24H21ClN2O8S and a molecular weight of 532.96 g/mol. Its IUPAC name is methyl 5-[[2-[(5E)-5-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate.

Molecular Properties

• Compound Name: methyl 5-[[2-[(5E)-5-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
• PubChem CID: 126169557
• Molecular Formula: C24H21ClN2O8S
• Molecular Weight: 532.96 g/mol
• Exact Mass: 532.07
• IUPAC Name: methyl 5-[[2-[(5E)-5-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)ccc1OC(C)=O
• InChI: InChI=1S/C24H21ClN2O8S/c1-4-34-19-9-14(5-8-18(19)35-13(2)28)10-20-22(30)27(24(32)36-20)12-21(29)26-15-6-7-17(25)16(11-15)23(31)33-3/h5-11H,4,12H2,1-3H3,(H,26,29)/b20-10+
• InChIKey: OSCHOTLTXSJYDV-KEBDBYFISA-N
• XLogP: 4.13
• TPSA: 128.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.96
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[(5E)-5-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?

The IUPAC name of methyl 5-[[2-[(5E)-5-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate (CID 126169557) is methyl 5-[[2-[(5E)-5-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate.

What is the SMILES notation for methyl 5-[[2-[(5E)-5-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?

The canonical SMILES for methyl 5-[[2-[(5E)-5-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)ccc1OC(C)=O.

What is the InChIKey of methyl 5-[[2-[(5E)-5-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?

The InChIKey is OSCHOTLTXSJYDV-KEBDBYFISA-N. The full InChI is InChI=1S/C24H21ClN2O8S/c1-4-34-19-9-14(5-8-18(19)35-13(2)28)10-20-22(30)27(24(32)36-20)12-21(29)26-15-6-7-17(25)16(11-15)23(31)33-3/h5-11H,4,12H2,1-3H3,(H,26,29)/b20-10+.

What are the key properties of methyl 5-[[2-[(5E)-5-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?

methyl 5-[[2-[(5E)-5-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate has a molecular weight of 532.96 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[2-[(5E)-5-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 126169557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).