(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(5-iodofuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

C21H16INO5S — CID 146023484

About (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(5-iodofuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(5-iodofuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 146023484) has the molecular formula C21H16INO5S and a molecular weight of 521.33 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(5-iodofuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(5-iodofuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 146023484
• Molecular Formula: C21H16INO5S
• Molecular Weight: 521.33 g/mol
• Exact Mass: 520.98
• IUPAC Name: (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(5-iodofuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccs3)C2c2ccc(I)o2)cc1
• InChI: InChI=1S/C21H16INO5S/c1-27-13-6-4-12(5-7-13)19(24)17-18(15-8-9-16(22)28-15)23(21(26)20(17)25)11-14-3-2-10-29-14/h2-10,18,24H,11H2,1H3/b19-17+
• InChIKey: ZELYCWUDYJWIFX-HTXNQAPBSA-N
• XLogP: 4.58
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.33
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(5-iodofuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(5-iodofuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 146023484) is (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(5-iodofuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(5-iodofuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(5-iodofuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccs3)C2c2ccc(I)o2)cc1.

What is the InChIKey of (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(5-iodofuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is ZELYCWUDYJWIFX-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H16INO5S/c1-27-13-6-4-12(5-7-13)19(24)17-18(15-8-9-16(22)28-15)23(21(26)20(17)25)11-14-3-2-10-29-14/h2-10,18,24H,11H2,1H3/b19-17+.

What are the key properties of (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(5-iodofuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(5-iodofuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 521.33 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(5-iodofuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 146023484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).