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

C21H20N4O3S — CID 129442765

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

methyl (5S)-2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129442765) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is methyl (5S)-2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5S)-2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129442765
• Molecular Formula: C21H20N4O3S
• Molecular Weight: 408.48 g/mol
• Exact Mass: 408.13
• IUPAC Name: methyl (5S)-2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2sc(=Cc3cn(C)nc3C)c(=O)n2[C@H]1c1ccccc1
• InChI: InChI=1S/C21H20N4O3S/c1-12-15(11-24(3)23-12)10-16-19(26)25-18(14-8-6-5-7-9-14)17(20(27)28-4)13(2)22-21(25)29-16/h5-11,18H,1-4H3/t18-/m0/s1
• InChIKey: IWYXOZZZRGKMJU-SFHVURJKSA-N
• XLogP: 1.45
• TPSA: 78.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.48
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (5S)-2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129442765) is methyl (5S)-2-[(1,3-dimethylpyrazol-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 methyl (5S)-2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5S)-2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3cn(C)nc3C)c(=O)n2[C@H]1c1ccccc1.

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

The InChIKey is IWYXOZZZRGKMJU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-12-15(11-24(3)23-12)10-16-19(26)25-18(14-8-6-5-7-9-14)17(20(27)28-4)13(2)22-21(25)29-16/h5-11,18H,1-4H3/t18-/m0/s1.

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

methyl (5S)-2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129442765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).