methyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C26H24N2O8S — CID 6290173

About methyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6290173) has the molecular formula C26H24N2O8S and a molecular weight of 524.55 g/mol. Its IUPAC name is methyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6290173
• Molecular Formula: C26H24N2O8S
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.13
• IUPAC Name: methyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)C2c2ccc(O)c(OC)c2)c1
• InChI: InChI=1S/C26H24N2O8S/c1-5-36-16-8-6-7-15(11-16)21(30)19-20(14-9-10-17(29)18(12-14)34-3)28(24(32)22(19)31)26-27-13(2)23(37-26)25(33)35-4/h6-12,20,29-30H,5H2,1-4H3/b21-19+
• InChIKey: PMUUAVMUVGUTNR-XUTLUUPISA-N
• XLogP: 3.98
• TPSA: 135.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6290173) is methyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)C2c2ccc(O)c(OC)c2)c1.

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

The InChIKey is PMUUAVMUVGUTNR-XUTLUUPISA-N. The full InChI is InChI=1S/C26H24N2O8S/c1-5-36-16-8-6-7-15(11-16)21(30)19-20(14-9-10-17(29)18(12-14)34-3)28(24(32)22(19)31)26-27-13(2)23(37-26)25(33)35-4/h6-12,20,29-30H,5H2,1-4H3/b21-19+.

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

methyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 524.55 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6290173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).