ethyl (2E)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H32FN3O5S — CID 21206644

About ethyl (2E)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21206644) has the molecular formula C32H32FN3O5S and a molecular weight of 589.69 g/mol. Its IUPAC name is ethyl (2E)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21206644
• Molecular Formula: C32H32FN3O5S
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.20
• IUPAC Name: ethyl (2E)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(F)cc4)c3C)c(=O)n2C1c1ccc(OC)c(OCC)c1
• InChI: InChI=1S/C32H32FN3O5S/c1-7-40-26-16-21(9-14-25(26)39-6)29-28(31(38)41-8-2)19(4)34-32-36(29)30(37)27(42-32)17-22-15-18(3)35(20(22)5)24-12-10-23(33)11-13-24/h9-17,29H,7-8H2,1-6H3/b27-17+
• InChIKey: LRQCYSUNVKKGCI-WPWMEQJKSA-N
• XLogP: 4.75
• TPSA: 84.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21206644) is ethyl (2E)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(F)cc4)c3C)c(=O)n2C1c1ccc(OC)c(OCC)c1.

What is the InChIKey of ethyl (2E)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is LRQCYSUNVKKGCI-WPWMEQJKSA-N. The full InChI is InChI=1S/C32H32FN3O5S/c1-7-40-26-16-21(9-14-25(26)39-6)29-28(31(38)41-8-2)19(4)34-32-36(29)30(37)27(42-32)17-22-15-18(3)35(20(22)5)24-12-10-23(33)11-13-24/h9-17,29H,7-8H2,1-6H3/b27-17+.

What are the key properties of ethyl (2E)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 589.69 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21206644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).