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

C28H26N2O6S — CID 3404266

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

ethyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3404266) has the molecular formula C28H26N2O6S and a molecular weight of 518.59 g/mol. Its IUPAC name is ethyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 3404266
• Molecular Formula: C28H26N2O6S
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.15
• IUPAC Name: ethyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOc1cccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)c1
• InChI: InChI=1S/C28H26N2O6S/c1-5-14-36-20-9-7-8-19(15-20)22-21(23(31)18-12-10-16(3)11-13-18)24(32)26(33)30(22)28-29-17(4)25(37-28)27(34)35-6-2/h5,7-13,15,22,31H,1,6,14H2,2-4H3
• InChIKey: TZYFXZKCHWTPMM-UHFFFAOYSA-N
• XLogP: 5.13
• 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	518.59
LogP ≤ 5	5.13
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 ethyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3404266) is ethyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOc1cccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)c1.

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

The InChIKey is TZYFXZKCHWTPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6S/c1-5-14-36-20-9-7-8-19(15-20)22-21(23(31)18-12-10-16(3)11-13-18)24(32)26(33)30(22)28-29-17(4)25(37-28)27(34)35-6-2/h5,7-13,15,22,31H,1,6,14H2,2-4H3.

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

ethyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 518.59 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3404266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).