ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C27H26N2O8S — CID 5193908

About ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 5193908) has the molecular formula C27H26N2O8S and a molecular weight of 538.58 g/mol. Its IUPAC name is ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 5193908
• Molecular Formula: C27H26N2O8S
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.14
• IUPAC Name: ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3cccc(OC)c3)C2c2ccc(O)c(OCC)c2)nc1C
• InChI: InChI=1S/C27H26N2O8S/c1-5-36-19-13-15(10-11-18(19)30)21-20(22(31)16-8-7-9-17(12-16)35-4)23(32)25(33)29(21)27-28-14(3)24(38-27)26(34)37-6-2/h7-13,21,30-31H,5-6H2,1-4H3
• InChIKey: TYFOEPNBYRLLTO-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 135.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
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-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 5193908) is ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3cccc(OC)c3)C2c2ccc(O)c(OCC)c2)nc1C.

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

The InChIKey is TYFOEPNBYRLLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O8S/c1-5-36-19-13-15(10-11-18(19)30)21-20(22(31)16-8-7-9-17(12-16)35-4)23(32)25(33)29(21)27-28-14(3)24(38-27)26(34)37-6-2/h7-13,21,30-31H,5-6H2,1-4H3.

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

ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 538.58 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 5193908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).