ethyl 2-[3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-iodophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C26H23IN2O6S — CID 3251951

About ethyl 2-[3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-iodophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-iodophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3251951) has the molecular formula C26H23IN2O6S and a molecular weight of 618.45 g/mol. Its IUPAC name is ethyl 2-[3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-iodophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-iodophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 3251951
• Molecular Formula: C26H23IN2O6S
• Molecular Weight: 618.45 g/mol
• Exact Mass: 618.03
• IUPAC Name: ethyl 2-[3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-iodophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3cccc(OCC)c3)C2c2ccc(I)cc2)nc1C
• InChI: InChI=1S/C26H23IN2O6S/c1-4-34-18-8-6-7-16(13-18)21(30)19-20(15-9-11-17(27)12-10-15)29(24(32)22(19)31)26-28-14(3)23(36-26)25(33)35-5-2/h6-13,20,30H,4-5H2,1-3H3
• InChIKey: LNYVLLZKQVABPR-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.45
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 ethyl 2-[3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-iodophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-iodophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3251951) is ethyl 2-[3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-iodophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-iodophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-iodophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3cccc(OCC)c3)C2c2ccc(I)cc2)nc1C.

What is the InChIKey of ethyl 2-[3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-iodophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is LNYVLLZKQVABPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23IN2O6S/c1-4-34-18-8-6-7-16(13-18)21(30)19-20(15-9-11-17(27)12-10-15)29(24(32)22(19)31)26-28-14(3)23(36-26)25(33)35-5-2/h6-13,20,30H,4-5H2,1-3H3.

What are the key properties of ethyl 2-[3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-iodophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-iodophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 618.45 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-iodophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3251951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).