methyl 2-[(5E)-5-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C23H19BrN2O6S — CID 1235669

About methyl 2-[(5E)-5-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

methyl 2-[(5E)-5-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 1235669) has the molecular formula C23H19BrN2O6S and a molecular weight of 531.38 g/mol. Its IUPAC name is methyl 2-[(5E)-5-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5E)-5-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 1235669
• Molecular Formula: C23H19BrN2O6S
• Molecular Weight: 531.38 g/mol
• Exact Mass: 530.01
• IUPAC Name: methyl 2-[(5E)-5-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)c(Br)cc1OCc1ccccc1C#N
• InChI: InChI=1S/C23H19BrN2O6S/c1-3-31-18-8-16(9-20-22(28)26(23(29)33-20)12-21(27)30-2)17(24)10-19(18)32-13-15-7-5-4-6-14(15)11-25/h4-10H,3,12-13H2,1-2H3/b20-9+
• InChIKey: QLRWJCXMONOAKK-AWQFTUOYSA-N
• XLogP: 4.51
• TPSA: 105.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.38
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
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-[(5E)-5-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of methyl 2-[(5E)-5-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 1235669) is methyl 2-[(5E)-5-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for methyl 2-[(5E)-5-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for methyl 2-[(5E)-5-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)c(Br)cc1OCc1ccccc1C#N.

What is the InChIKey of methyl 2-[(5E)-5-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is QLRWJCXMONOAKK-AWQFTUOYSA-N. The full InChI is InChI=1S/C23H19BrN2O6S/c1-3-31-18-8-16(9-20-22(28)26(23(29)33-20)12-21(27)30-2)17(24)10-19(18)32-13-15-7-5-4-6-14(15)11-25/h4-10H,3,12-13H2,1-2H3/b20-9+.

What are the key properties of methyl 2-[(5E)-5-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

methyl 2-[(5E)-5-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 531.38 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5E)-5-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 1235669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).