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

C26H22N4O3S — CID 995345

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

ethyl (5S)-7-methyl-3-oxo-5-phenyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 995345) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is ethyl (5S)-7-methyl-3-oxo-5-phenyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-7-methyl-3-oxo-5-phenyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 995345
• Molecular Formula: C26H22N4O3S
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.14
• IUPAC Name: ethyl (5S)-7-methyl-3-oxo-5-phenyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cn[nH]c3-c3ccccc3)c(=O)n2[C@H]1c1ccccc1
• InChI: InChI=1S/C26H22N4O3S/c1-3-33-25(32)21-16(2)28-26-30(23(21)18-12-8-5-9-13-18)24(31)20(34-26)14-19-15-27-29-22(19)17-10-6-4-7-11-17/h4-15,23H,3H2,1-2H3,(H,27,29)/t23-/m0/s1
• InChIKey: ZKLZATDJQBCYSK-QHCPKHFHSA-N
• XLogP: 3.19
• TPSA: 89.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-7-methyl-3-oxo-5-phenyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 995345) is ethyl (5S)-7-methyl-3-oxo-5-phenyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-7-methyl-3-oxo-5-phenyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cn[nH]c3-c3ccccc3)c(=O)n2[C@H]1c1ccccc1.

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

The InChIKey is ZKLZATDJQBCYSK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-3-33-25(32)21-16(2)28-26-30(23(21)18-12-8-5-9-13-18)24(31)20(34-26)14-19-15-27-29-22(19)17-10-6-4-7-11-17/h4-15,23H,3H2,1-2H3,(H,27,29)/t23-/m0/s1.

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

ethyl (5S)-7-methyl-3-oxo-5-phenyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-7-methyl-3-oxo-5-phenyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 995345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).