ethyl 5-[[2-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate

C23H20BrClN2O7S — CID 126171942

About ethyl 5-[[2-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate

ethyl 5-[[2-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate (PubChem CID 126171942) has the molecular formula C23H20BrClN2O7S and a molecular weight of 583.84 g/mol. Its IUPAC name is ethyl 5-[[2-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate.

Molecular Properties

• Compound Name: ethyl 5-[[2-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
• PubChem CID: 126171942
• Molecular Formula: C23H20BrClN2O7S
• Molecular Weight: 583.84 g/mol
• Exact Mass: 581.99
• IUPAC Name: ethyl 5-[[2-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
• SMILES: CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)c(OC)c(OC)c3)C2=O)ccc1Cl
• InChI: InChI=1S/C23H20BrClN2O7S/c1-4-34-22(30)14-10-13(5-6-16(14)25)26-19(28)11-27-21(29)18(35-23(27)31)9-12-7-15(24)20(33-3)17(8-12)32-2/h5-10H,4,11H2,1-3H3,(H,26,28)/b18-9+
• InChIKey: ASIONRPPMRLNIS-GIJQJNRQSA-N
• XLogP: 4.97
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.84
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
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 ethyl 5-[[2-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?

The IUPAC name of ethyl 5-[[2-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate (CID 126171942) is ethyl 5-[[2-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate.

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

The canonical SMILES for ethyl 5-[[2-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate is CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)c(OC)c(OC)c3)C2=O)ccc1Cl.

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

The InChIKey is ASIONRPPMRLNIS-GIJQJNRQSA-N. The full InChI is InChI=1S/C23H20BrClN2O7S/c1-4-34-22(30)14-10-13(5-6-16(14)25)26-19(28)11-27-21(29)18(35-23(27)31)9-12-7-15(24)20(33-3)17(8-12)32-2/h5-10H,4,11H2,1-3H3,(H,26,28)/b18-9+.

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

ethyl 5-[[2-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate has a molecular weight of 583.84 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[2-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 126171942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).