ethyl 2-[4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C26H23N3O6S — CID 3755256

About ethyl 2-[4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3755256) has the molecular formula C26H23N3O6S and a molecular weight of 505.55 g/mol. Its IUPAC name is ethyl 2-[4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 3755256
• Molecular Formula: C26H23N3O6S
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.13
• IUPAC Name: ethyl 2-[4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)C2c2cccnc2)cc1
• InChI: InChI=1S/C26H23N3O6S/c1-4-13-35-18-10-8-16(9-11-18)21(30)19-20(17-7-6-12-27-14-17)29(24(32)22(19)31)26-28-15(3)23(36-26)25(33)34-5-2/h4,6-12,14,20,30H,1,5,13H2,2-3H3
• InChIKey: YHTKOSCPDJXZJB-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 118.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	4.21
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 ethyl 2-[4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3755256) is ethyl 2-[4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)C2c2cccnc2)cc1.

What is the InChIKey of ethyl 2-[4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is YHTKOSCPDJXZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O6S/c1-4-13-35-18-10-8-16(9-11-18)21(30)19-20(17-7-6-12-27-14-17)29(24(32)22(19)31)26-28-15(3)23(36-26)25(33)34-5-2/h4,6-12,14,20,30H,1,5,13H2,2-3H3.

What are the key properties of ethyl 2-[4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 505.55 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3755256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).