ethyl 5-(4-acetyloxyphenyl)-7-methyl-3-oxo-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H26N4O5S2 — CID 71949765

About ethyl 5-(4-acetyloxyphenyl)-7-methyl-3-oxo-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(4-acetyloxyphenyl)-7-methyl-3-oxo-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 71949765) has the molecular formula C32H26N4O5S2 and a molecular weight of 610.72 g/mol. Its IUPAC name is ethyl 5-(4-acetyloxyphenyl)-7-methyl-3-oxo-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(4-acetyloxyphenyl)-7-methyl-3-oxo-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 71949765
• Molecular Formula: C32H26N4O5S2
• Molecular Weight: 610.72 g/mol
• Exact Mass: 610.13
• IUPAC Name: ethyl 5-(4-acetyloxyphenyl)-7-methyl-3-oxo-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3cccs3)c(=O)n2C1c1ccc(OC(C)=O)cc1
• InChI: InChI=1S/C32H26N4O5S2/c1-4-40-31(39)27-19(2)33-32-36(29(27)21-12-14-24(15-13-21)41-20(3)37)30(38)26(43-32)17-22-18-35(23-9-6-5-7-10-23)34-28(22)25-11-8-16-42-25/h5-18,29H,4H2,1-3H3
• InChIKey: NZACNVBNPOVUIY-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 104.78 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.72
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-acetyloxyphenyl)-7-methyl-3-oxo-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(4-acetyloxyphenyl)-7-methyl-3-oxo-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 71949765) is ethyl 5-(4-acetyloxyphenyl)-7-methyl-3-oxo-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 5-(4-acetyloxyphenyl)-7-methyl-3-oxo-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-(4-acetyloxyphenyl)-7-methyl-3-oxo-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3cccs3)c(=O)n2C1c1ccc(OC(C)=O)cc1.

What is the InChIKey of ethyl 5-(4-acetyloxyphenyl)-7-methyl-3-oxo-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NZACNVBNPOVUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O5S2/c1-4-40-31(39)27-19(2)33-32-36(29(27)21-12-14-24(15-13-21)41-20(3)37)30(38)26(43-32)17-22-18-35(23-9-6-5-7-10-23)34-28(22)25-11-8-16-42-25/h5-18,29H,4H2,1-3H3.

What are the key properties of ethyl 5-(4-acetyloxyphenyl)-7-methyl-3-oxo-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 5-(4-acetyloxyphenyl)-7-methyl-3-oxo-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 610.72 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-acetyloxyphenyl)-7-methyl-3-oxo-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 71949765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).