methyl 5-[[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate

C25H19BrN2O7S — CID 126392587

About methyl 5-[[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate

methyl 5-[[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (PubChem CID 126392587) has the molecular formula C25H19BrN2O7S and a molecular weight of 571.41 g/mol. Its IUPAC name is methyl 5-[[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
• PubChem CID: 126392587
• Molecular Formula: C25H19BrN2O7S
• Molecular Weight: 571.41 g/mol
• Exact Mass: 570.01
• IUPAC Name: methyl 5-[[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCC(=O)Nc4ccccc4)c(Br)c3)C2=O)o1
• InChI: InChI=1S/C25H19BrN2O7S/c1-33-24(31)20-10-8-17(35-20)13-28-23(30)21(36-25(28)32)12-15-7-9-19(18(26)11-15)34-14-22(29)27-16-5-3-2-4-6-16/h2-12H,13-14H2,1H3,(H,27,29)/b21-12+
• InChIKey: ZZTKYUZTUVHBSC-CIAFOILYSA-N
• XLogP: 5.08
• TPSA: 115.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.41
LogP ≤ 5	5.08
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 5-[[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (CID 126392587) is methyl 5-[[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCC(=O)Nc4ccccc4)c(Br)c3)C2=O)o1.

What is the InChIKey of methyl 5-[[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The InChIKey is ZZTKYUZTUVHBSC-CIAFOILYSA-N. The full InChI is InChI=1S/C25H19BrN2O7S/c1-33-24(31)20-10-8-17(35-20)13-28-23(30)21(36-25(28)32)12-15-7-9-19(18(26)11-15)34-14-22(29)27-16-5-3-2-4-6-16/h2-12H,13-14H2,1H3,(H,27,29)/b21-12+.

What are the key properties of methyl 5-[[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

methyl 5-[[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate has a molecular weight of 571.41 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126392587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).