methyl 2-[(3E)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C28H28N2O7S — CID 6120021

About methyl 2-[(3E)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[(3E)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6120021) has the molecular formula C28H28N2O7S and a molecular weight of 536.61 g/mol. Its IUPAC name is methyl 2-[(3E)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(3E)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6120021
• Molecular Formula: C28H28N2O7S
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.16
• IUPAC Name: methyl 2-[(3E)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)C2c2cccc(OCC)c2)cc1
• InChI: InChI=1S/C28H28N2O7S/c1-5-14-37-19-12-10-17(11-13-19)23(31)21-22(18-8-7-9-20(15-18)36-6-2)30(26(33)24(21)32)28-29-16(3)25(38-28)27(34)35-4/h7-13,15,22,31H,5-6,14H2,1-4H3/b23-21+
• InChIKey: OJIAIIFHAQZJGM-XTQSDGFTSA-N
• XLogP: 5.05
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3E)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[(3E)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6120021) is methyl 2-[(3E)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[(3E)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[(3E)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)C2c2cccc(OCC)c2)cc1.

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

The InChIKey is OJIAIIFHAQZJGM-XTQSDGFTSA-N. The full InChI is InChI=1S/C28H28N2O7S/c1-5-14-37-19-12-10-17(11-13-19)23(31)21-22(18-8-7-9-20(15-18)36-6-2)30(26(33)24(21)32)28-29-16(3)25(38-28)27(34)35-4/h7-13,15,22,31H,5-6,14H2,1-4H3/b23-21+.

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

methyl 2-[(3E)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 536.61 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3E)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6120021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).