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

C24H18INO6S — CID 126391745

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

methyl 5-[[(5E)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (PubChem CID 126391745) has the molecular formula C24H18INO6S and a molecular weight of 575.38 g/mol. Its IUPAC name is methyl 5-[[(5E)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(5E)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
• PubChem CID: 126391745
• Molecular Formula: C24H18INO6S
• Molecular Weight: 575.38 g/mol
• Exact Mass: 574.99
• IUPAC Name: methyl 5-[[(5E)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4)c(I)c3)C2=O)o1
• InChI: InChI=1S/C24H18INO6S/c1-30-23(28)20-10-8-17(32-20)13-26-22(27)21(33-24(26)29)12-16-7-9-19(18(25)11-16)31-14-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3/b21-12+
• InChIKey: UPYFAYQCDKJEAN-CIAFOILYSA-N
• XLogP: 5.49
• TPSA: 86.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.38
LogP ≤ 5	5.49
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-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(5E)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (CID 126391745) is methyl 5-[[(5E)-5-[(3-iodo-4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(5E)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4)c(I)c3)C2=O)o1.

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

The InChIKey is UPYFAYQCDKJEAN-CIAFOILYSA-N. The full InChI is InChI=1S/C24H18INO6S/c1-30-23(28)20-10-8-17(32-20)13-26-22(27)21(33-24(26)29)12-16-7-9-19(18(25)11-16)31-14-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3/b21-12+.

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

methyl 5-[[(5E)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate has a molecular weight of 575.38 g/mol, XLogP of 5.49, 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-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126391745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).