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

C25H16I2N2O6S — CID 126390127

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

methyl 5-[[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (PubChem CID 126390127) has the molecular formula C25H16I2N2O6S and a molecular weight of 726.29 g/mol. Its IUPAC name is methyl 5-[[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
• PubChem CID: 126390127
• Molecular Formula: C25H16I2N2O6S
• Molecular Weight: 726.29 g/mol
• Exact Mass: 725.88
• IUPAC Name: methyl 5-[[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(I)c(OCc4ccccc4C#N)c(I)c3)C2=O)o1
• InChI: InChI=1S/C25H16I2N2O6S/c1-33-24(31)20-7-6-17(35-20)12-29-23(30)21(36-25(29)32)10-14-8-18(26)22(19(27)9-14)34-13-16-5-3-2-4-15(16)11-28/h2-10H,12-13H2,1H3/b21-10+
• InChIKey: LJXWPGSZGJUAAQ-UFFVCSGVSA-N
• XLogP: 5.96
• TPSA: 109.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.29
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'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-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (CID 126390127) is methyl 5-[[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]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-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

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

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

The InChIKey is LJXWPGSZGJUAAQ-UFFVCSGVSA-N. The full InChI is InChI=1S/C25H16I2N2O6S/c1-33-24(31)20-7-6-17(35-20)12-29-23(30)21(36-25(29)32)10-14-8-18(26)22(19(27)9-14)34-13-16-5-3-2-4-15(16)11-28/h2-10H,12-13H2,1H3/b21-10+.

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

methyl 5-[[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate has a molecular weight of 726.29 g/mol, XLogP of 5.96, 7 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-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126390127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).