methyl 5-[[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate

C26H21ClINO7S — CID 126388898

About methyl 5-[[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate

methyl 5-[[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (PubChem CID 126388898) has the molecular formula C26H21ClINO7S and a molecular weight of 653.88 g/mol. Its IUPAC name is methyl 5-[[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
• PubChem CID: 126388898
• Molecular Formula: C26H21ClINO7S
• Molecular Weight: 653.88 g/mol
• Exact Mass: 652.98
• IUPAC Name: methyl 5-[[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
• SMILES: CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(I)c1OCc1ccccc1Cl
• InChI: InChI=1S/C26H21ClINO7S/c1-3-34-21-11-15(10-19(28)23(21)35-14-16-6-4-5-7-18(16)27)12-22-24(30)29(26(32)37-22)13-17-8-9-20(36-17)25(31)33-2/h4-12H,3,13-14H2,1-2H3/b22-12+
• InChIKey: BEDRSIXGELGXQC-WSDLNYQXSA-N
• XLogP: 6.54
• TPSA: 95.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.88
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (CID 126388898) is methyl 5-[[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]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-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(I)c1OCc1ccccc1Cl.

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

The InChIKey is BEDRSIXGELGXQC-WSDLNYQXSA-N. The full InChI is InChI=1S/C26H21ClINO7S/c1-3-34-21-11-15(10-19(28)23(21)35-14-16-6-4-5-7-18(16)27)12-22-24(30)29(26(32)37-22)13-17-8-9-20(36-17)25(31)33-2/h4-12H,3,13-14H2,1-2H3/b22-12+.

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

methyl 5-[[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate has a molecular weight of 653.88 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126388898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).