ethyl 2-[(2S,3E)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C28H28N2O8S — CID 98377246

About ethyl 2-[(2S,3E)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(2S,3E)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98377246) has the molecular formula C28H28N2O8S and a molecular weight of 552.61 g/mol. Its IUPAC name is ethyl 2-[(2S,3E)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2S,3E)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 98377246
• Molecular Formula: C28H28N2O8S
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.16
• IUPAC Name: ethyl 2-[(2S,3E)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2cc(OC)ccc2OC)nc1C
• InChI: InChI=1S/C28H28N2O8S/c1-7-38-27(34)25-15(3)29-28(39-25)30-22(18-13-17(35-4)9-11-20(18)37-6)21(24(32)26(30)33)23(31)16-8-10-19(36-5)14(2)12-16/h8-13,22,31H,7H2,1-6H3/b23-21+/t22-/m0/s1
• InChIKey: WIZOBRYFDJZNLL-MOBKVPTQSA-N
• XLogP: 4.59
• TPSA: 124.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3E)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(2S,3E)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98377246) is ethyl 2-[(2S,3E)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[(2S,3E)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[(2S,3E)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2cc(OC)ccc2OC)nc1C.

What is the InChIKey of ethyl 2-[(2S,3E)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is WIZOBRYFDJZNLL-MOBKVPTQSA-N. The full InChI is InChI=1S/C28H28N2O8S/c1-7-38-27(34)25-15(3)29-28(39-25)30-22(18-13-17(35-4)9-11-20(18)37-6)21(24(32)26(30)33)23(31)16-8-10-19(36-5)14(2)12-16/h8-13,22,31H,7H2,1-6H3/b23-21+/t22-/m0/s1.

What are the key properties of ethyl 2-[(2S,3E)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[(2S,3E)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 552.61 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2S,3E)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98377246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).