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

C28H28N2O8S — CID 6066671

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

methyl 2-[(3E)-2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6066671) has the molecular formula C28H28N2O8S and a molecular weight of 552.61 g/mol. Its IUPAC name is methyl 2-[(3E)-2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(3E)-2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6066671
• Molecular Formula: C28H28N2O8S
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.16
• IUPAC Name: methyl 2-[(3E)-2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOc1ccc(C2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC
• InChI: InChI=1S/C28H28N2O8S/c1-7-38-19-11-8-16(13-20(19)36-5)22-21(23(31)17-9-10-18(35-4)14(2)12-17)24(32)26(33)30(22)28-29-15(3)25(39-28)27(34)37-6/h8-13,22,31H,7H2,1-6H3/b23-21+
• InChIKey: MNKHMMVJUXBPKA-XTQSDGFTSA-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 methyl 2-[(3E)-2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[(3E)-2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6066671) is methyl 2-[(3E)-2-(4-ethoxy-3-methoxyphenyl)-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 methyl 2-[(3E)-2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[(3E)-2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOc1ccc(C2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC.

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

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

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

methyl 2-[(3E)-2-(4-ethoxy-3-methoxyphenyl)-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 methyl 2-[(3E)-2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6066671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).