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

C28H27FN2O6S — CID 4633738

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

ethyl 2-[2-(3-butoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4633738) has the molecular formula C28H27FN2O6S and a molecular weight of 538.60 g/mol. Its IUPAC name is ethyl 2-[2-(3-butoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-(3-butoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4633738
• Molecular Formula: C28H27FN2O6S
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.16
• IUPAC Name: ethyl 2-[2-(3-butoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCCOc1cccc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)c1
• InChI: InChI=1S/C28H27FN2O6S/c1-4-6-14-37-20-9-7-8-18(15-20)22-21(23(32)17-10-12-19(29)13-11-17)24(33)26(34)31(22)28-30-16(3)25(38-28)27(35)36-5-2/h7-13,15,22,32H,4-6,14H2,1-3H3
• InChIKey: AKYLMOAEAUREKH-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-butoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[2-(3-butoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4633738) is ethyl 2-[2-(3-butoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[2-(3-butoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCOc1cccc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)c1.

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

The InChIKey is AKYLMOAEAUREKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O6S/c1-4-6-14-37-20-9-7-8-18(15-20)22-21(23(32)17-10-12-19(29)13-11-17)24(33)26(34)31(22)28-30-16(3)25(38-28)27(35)36-5-2/h7-13,15,22,32H,4-6,14H2,1-3H3.

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

ethyl 2-[2-(3-butoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 538.60 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(3-butoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4633738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).