ethyl (5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H24N2O4S — CID 129445440

About ethyl (5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129445440) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is ethyl (5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129445440
• Molecular Formula: C26H24N2O4S
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.15
• IUPAC Name: ethyl (5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=C/C=C/c3ccccc3)c(=O)n2[C@H]1c1ccccc1OC
• InChI: InChI=1S/C26H24N2O4S/c1-4-32-25(30)22-17(2)27-26-28(23(22)19-14-8-9-15-20(19)31-3)24(29)21(33-26)16-10-13-18-11-6-5-7-12-18/h5-16,23H,4H2,1-3H3/b13-10+,21-16?/t23-/m0/s1
• InChIKey: ONJROAVACJJJDY-CNBDLKDISA-N
• XLogP: 3.47
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129445440) is ethyl (5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=C/C=C/c3ccccc3)c(=O)n2[C@H]1c1ccccc1OC.

What is the InChIKey of ethyl (5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is ONJROAVACJJJDY-CNBDLKDISA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-4-32-25(30)22-17(2)27-26-28(23(22)19-14-8-9-15-20(19)31-3)24(29)21(33-26)16-10-13-18-11-6-5-7-12-18/h5-16,23H,4H2,1-3H3/b13-10+,21-16?/t23-/m0/s1.

What are the key properties of ethyl (5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 460.56 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129445440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).