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

C28H26N2O7S — CID 3279142

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

prop-2-enyl 2-[3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3279142) has the molecular formula C28H26N2O7S and a molecular weight of 534.59 g/mol. Its IUPAC name is prop-2-enyl 2-[3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 3279142
• Molecular Formula: C28H26N2O7S
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.15
• IUPAC Name: prop-2-enyl 2-[3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3cccc(OCC)c3)C2c2cccc(OC)c2)nc1C
• InChI: InChI=1S/C28H26N2O7S/c1-5-13-37-27(34)25-16(3)29-28(38-25)30-22(17-9-7-11-19(14-17)35-4)21(24(32)26(30)33)23(31)18-10-8-12-20(15-18)36-6-2/h5,7-12,14-15,22,31H,1,6,13H2,2-4H3
• InChIKey: MHFFXYVNFHOKBV-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl 2-[3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3279142) is prop-2-enyl 2-[3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for prop-2-enyl 2-[3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3cccc(OCC)c3)C2c2cccc(OC)c2)nc1C.

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

The InChIKey is MHFFXYVNFHOKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O7S/c1-5-13-37-27(34)25-16(3)29-28(38-25)30-22(17-9-7-11-19(14-17)35-4)21(24(32)26(30)33)23(31)18-10-8-12-20(15-18)36-6-2/h5,7-12,14-15,22,31H,1,6,13H2,2-4H3.

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

prop-2-enyl 2-[3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 534.59 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3279142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).