methyl 2-[2-(3-ethoxy-4-propoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C28H27FN2O7S — CID 4635505

About methyl 2-[2-(3-ethoxy-4-propoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[2-(3-ethoxy-4-propoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4635505) has the molecular formula C28H27FN2O7S and a molecular weight of 554.60 g/mol. Its IUPAC name is methyl 2-[2-(3-ethoxy-4-propoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-(3-ethoxy-4-propoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4635505
• Molecular Formula: C28H27FN2O7S
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.15
• IUPAC Name: methyl 2-[2-(3-ethoxy-4-propoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCOc1ccc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OCC
• InChI: InChI=1S/C28H27FN2O7S/c1-5-13-38-19-12-9-17(14-20(19)37-6-2)22-21(23(32)16-7-10-18(29)11-8-16)24(33)26(34)31(22)28-30-15(3)25(39-28)27(35)36-4/h7-12,14,22,32H,5-6,13H2,1-4H3
• InChIKey: GAEJHBIRQWSZHR-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	5.19
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-[2-(3-ethoxy-4-propoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[2-(3-ethoxy-4-propoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4635505) is methyl 2-[2-(3-ethoxy-4-propoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[2-(3-ethoxy-4-propoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[2-(3-ethoxy-4-propoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCOc1ccc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OCC.

What is the InChIKey of methyl 2-[2-(3-ethoxy-4-propoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is GAEJHBIRQWSZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O7S/c1-5-13-38-19-12-9-17(14-20(19)37-6-2)22-21(23(32)16-7-10-18(29)11-8-16)24(33)26(34)31(22)28-30-15(3)25(39-28)27(35)36-4/h7-12,14,22,32H,5-6,13H2,1-4H3.

What are the key properties of methyl 2-[2-(3-ethoxy-4-propoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

methyl 2-[2-(3-ethoxy-4-propoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 554.60 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(3-ethoxy-4-propoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4635505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).