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

C24H17I2NO6S — CID 126389904

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

methyl 5-[[(5E)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (PubChem CID 126389904) has the molecular formula C24H17I2NO6S and a molecular weight of 701.28 g/mol. Its IUPAC name is methyl 5-[[(5E)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(5E)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
• PubChem CID: 126389904
• Molecular Formula: C24H17I2NO6S
• Molecular Weight: 701.28 g/mol
• Exact Mass: 700.89
• IUPAC Name: methyl 5-[[(5E)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4ccc(I)cc4)c(I)c3)C2=O)o1
• InChI: InChI=1S/C24H17I2NO6S/c1-31-23(29)20-9-7-17(33-20)12-27-22(28)21(34-24(27)30)11-15-4-8-19(18(26)10-15)32-13-14-2-5-16(25)6-3-14/h2-11H,12-13H2,1H3/b21-11+
• InChIKey: JOIYPOGRRVPAIL-SRZZPIQSSA-N
• XLogP: 6.09
• TPSA: 86.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.28
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(5E)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (CID 126389904) is methyl 5-[[(5E)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[(5E)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4ccc(I)cc4)c(I)c3)C2=O)o1.

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

The InChIKey is JOIYPOGRRVPAIL-SRZZPIQSSA-N. The full InChI is InChI=1S/C24H17I2NO6S/c1-31-23(29)20-9-7-17(33-20)12-27-22(28)21(34-24(27)30)11-15-4-8-19(18(26)10-15)32-13-14-2-5-16(25)6-3-14/h2-11H,12-13H2,1H3/b21-11+.

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

methyl 5-[[(5E)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate has a molecular weight of 701.28 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(5E)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126389904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).