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

C27H23ClN2O6S — CID 4710920

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

prop-2-enyl 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4710920) has the molecular formula C27H23ClN2O6S and a molecular weight of 539.01 g/mol. Its IUPAC name is prop-2-enyl 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4710920
• Molecular Formula: C27H23ClN2O6S
• Molecular Weight: 539.01 g/mol
• Exact Mass: 538.10
• IUPAC Name: prop-2-enyl 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(Cl)cc3)C2c2cccc(OCC)c2)nc1C
• InChI: InChI=1S/C27H23ClN2O6S/c1-4-13-36-26(34)24-15(3)29-27(37-24)30-21(17-7-6-8-19(14-17)35-5-2)20(23(32)25(30)33)22(31)16-9-11-18(28)12-10-16/h4,6-12,14,21,31H,1,5,13H2,2-3H3
• InChIKey: AGDCWSDDWNFFEN-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.01
LogP ≤ 5	5.47
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': '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-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4710920) is prop-2-enyl 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for prop-2-enyl 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(Cl)cc3)C2c2cccc(OCC)c2)nc1C.

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

The InChIKey is AGDCWSDDWNFFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O6S/c1-4-13-36-26(34)24-15(3)29-27(37-24)30-21(17-7-6-8-19(14-17)35-5-2)20(23(32)25(30)33)22(31)16-9-11-18(28)12-10-16/h4,6-12,14,21,31H,1,5,13H2,2-3H3.

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

prop-2-enyl 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 539.01 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4710920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).