methyl 2-[5-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C23H21BrN2O7S — CID 3980670

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

methyl 2-[5-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 3980670) has the molecular formula C23H21BrN2O7S and a molecular weight of 549.40 g/mol. Its IUPAC name is methyl 2-[5-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 3980670
• Molecular Formula: C23H21BrN2O7S
• Molecular Weight: 549.40 g/mol
• Exact Mass: 548.03
• IUPAC Name: methyl 2-[5-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CCOc1cc(C=C2SC(=O)N(CC(=O)OC)C2=O)c(Br)cc1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C23H21BrN2O7S/c1-3-32-17-9-14(10-19-22(29)26(23(30)34-19)12-21(28)31-2)16(24)11-18(17)33-13-20(27)25-15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3,(H,25,27)
• InChIKey: OYZPLEBZXQJQGB-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.40
LogP ≤ 5	4.07
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 methyl 2-[5-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of methyl 2-[5-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 3980670) is methyl 2-[5-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

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

The canonical SMILES for methyl 2-[5-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOc1cc(C=C2SC(=O)N(CC(=O)OC)C2=O)c(Br)cc1OCC(=O)Nc1ccccc1.

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

The InChIKey is OYZPLEBZXQJQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O7S/c1-3-32-17-9-14(10-19-22(29)26(23(30)34-19)12-21(28)31-2)16(24)11-18(17)33-13-20(27)25-15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3,(H,25,27).

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

methyl 2-[5-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 549.40 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 3980670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).