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

C27H24N2O7S — CID 98189593

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

ethyl 2-[(2R,3E)-2-(3-hydroxyphenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98189593) has the molecular formula C27H24N2O7S and a molecular weight of 520.56 g/mol. Its IUPAC name is ethyl 2-[(2R,3E)-2-(3-hydroxyphenyl)-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-[(2R,3E)-2-(3-hydroxyphenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 98189593
• Molecular Formula: C27H24N2O7S
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.13
• IUPAC Name: ethyl 2-[(2R,3E)-2-(3-hydroxyphenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2cccc(O)c2)cc1
• InChI: InChI=1S/C27H24N2O7S/c1-4-13-36-19-11-9-16(10-12-19)22(31)20-21(17-7-6-8-18(30)14-17)29(25(33)23(20)32)27-28-15(3)24(37-27)26(34)35-5-2/h4,6-12,14,21,30-31H,1,5,13H2,2-3H3/b22-20+/t21-/m1/s1
• InChIKey: JJRYOAFPEGKDEB-JBCNATCCSA-N
• XLogP: 4.52
• TPSA: 126.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
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-[(2R,3E)-2-(3-hydroxyphenyl)-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-[(2R,3E)-2-(3-hydroxyphenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98189593) is ethyl 2-[(2R,3E)-2-(3-hydroxyphenyl)-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-[(2R,3E)-2-(3-hydroxyphenyl)-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-[(2R,3E)-2-(3-hydroxyphenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2cccc(O)c2)cc1.

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

The InChIKey is JJRYOAFPEGKDEB-JBCNATCCSA-N. The full InChI is InChI=1S/C27H24N2O7S/c1-4-13-36-19-11-9-16(10-12-19)22(31)20-21(17-7-6-8-18(30)14-17)29(25(33)23(20)32)27-28-15(3)24(37-27)26(34)35-5-2/h4,6-12,14,21,30-31H,1,5,13H2,2-3H3/b22-20+/t21-/m1/s1.

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

ethyl 2-[(2R,3E)-2-(3-hydroxyphenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 520.56 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2R,3E)-2-(3-hydroxyphenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98189593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).