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

C25H22N2O7S — CID 3629416

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

ethyl 2-[2-(furan-2-yl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3629416) has the molecular formula C25H22N2O7S and a molecular weight of 494.53 g/mol. Its IUPAC name is ethyl 2-[2-(furan-2-yl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-(furan-2-yl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 3629416
• Molecular Formula: C25H22N2O7S
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.11
• IUPAC Name: ethyl 2-[2-(furan-2-yl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-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)C2c2ccco2)cc1
• InChI: InChI=1S/C25H22N2O7S/c1-4-12-33-16-10-8-15(9-11-16)20(28)18-19(17-7-6-13-34-17)27(23(30)21(18)29)25-26-14(3)22(35-25)24(31)32-5-2/h4,6-11,13,19,28H,1,5,12H2,2-3H3
• InChIKey: HLHQSQKMAOTZRQ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 119.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	4.41
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-[2-(furan-2-yl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[2-(furan-2-yl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3629416) is ethyl 2-[2-(furan-2-yl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[2-(furan-2-yl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-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)C2c2ccco2)cc1.

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

The InChIKey is HLHQSQKMAOTZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O7S/c1-4-12-33-16-10-8-15(9-11-16)20(28)18-19(17-7-6-13-34-17)27(23(30)21(18)29)25-26-14(3)22(35-25)24(31)32-5-2/h4,6-11,13,19,28H,1,5,12H2,2-3H3.

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

ethyl 2-[2-(furan-2-yl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 494.53 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(furan-2-yl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3629416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).