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

C26H19BrN2O7S — CID 126391222

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

methyl 5-[[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (PubChem CID 126391222) has the molecular formula C26H19BrN2O7S and a molecular weight of 583.42 g/mol. Its IUPAC name is methyl 5-[[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
• PubChem CID: 126391222
• Molecular Formula: C26H19BrN2O7S
• Molecular Weight: 583.42 g/mol
• Exact Mass: 582.01
• IUPAC Name: methyl 5-[[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(Br)c(OCc4ccccc4C#N)c(OC)c3)C2=O)o1
• InChI: InChI=1S/C26H19BrN2O7S/c1-33-21-10-15(9-19(27)23(21)35-14-17-6-4-3-5-16(17)12-28)11-22-24(30)29(26(32)37-22)13-18-7-8-20(36-18)25(31)34-2/h3-11H,13-14H2,1-2H3/b22-11+
• InChIKey: RCHAGLONWWFIEO-SSDVNMTOSA-N
• XLogP: 5.52
• TPSA: 119.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.42
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (CID 126391222) is methyl 5-[[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(Br)c(OCc4ccccc4C#N)c(OC)c3)C2=O)o1.

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

The InChIKey is RCHAGLONWWFIEO-SSDVNMTOSA-N. The full InChI is InChI=1S/C26H19BrN2O7S/c1-33-21-10-15(9-19(27)23(21)35-14-17-6-4-3-5-16(17)12-28)11-22-24(30)29(26(32)37-22)13-18-7-8-20(36-18)25(31)34-2/h3-11H,13-14H2,1-2H3/b22-11+.

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

methyl 5-[[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate has a molecular weight of 583.42 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126391222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).