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

C23H24N4O3S — CID 3294662

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

ethyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3294662) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is ethyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3294662
• Molecular Formula: C23H24N4O3S
• Molecular Weight: 436.54 g/mol
• Exact Mass: 436.16
• IUPAC Name: ethyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cnn(CC)c3C)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C23H24N4O3S/c1-5-26-15(4)17(13-24-26)12-18-21(28)27-20(16-10-8-7-9-11-16)19(22(29)30-6-2)14(3)25-23(27)31-18/h7-13,20H,5-6H2,1-4H3
• InChIKey: YBPIBMYVAOGIRZ-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 78.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.54
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3294662) is ethyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cnn(CC)c3C)c(=O)n2C1c1ccccc1.

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

The InChIKey is YBPIBMYVAOGIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-5-26-15(4)17(13-24-26)12-18-21(28)27-20(16-10-8-7-9-11-16)19(22(29)30-6-2)14(3)25-23(27)31-18/h7-13,20H,5-6H2,1-4H3.

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

ethyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 436.54 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3294662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).