benzyl (2R,5S)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H24N2O4S — CID 2143241

About benzyl (2R,5S)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl (2R,5S)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2143241) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is benzyl (2R,5S)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R,5S)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2143241
• Molecular Formula: C24H24N2O4S
• Molecular Weight: 436.53 g/mol
• Exact Mass: 436.15
• IUPAC Name: benzyl (2R,5S)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC[C@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@H](c3ccc(OC)cc3)N2C1=O
• InChI: InChI=1S/C24H24N2O4S/c1-4-19-22(27)26-21(17-10-12-18(29-3)13-11-17)20(15(2)25-24(26)31-19)23(28)30-14-16-8-6-5-7-9-16/h5-13,19,21H,4,14H2,1-3H3/t19-,21+/m1/s1
• InChIKey: RHVLSJKVGXEHPG-CTNGQTDRSA-N
• XLogP: 4.48
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.53
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of benzyl (2R,5S)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2143241) is benzyl (2R,5S)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl (2R,5S)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC[C@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@H](c3ccc(OC)cc3)N2C1=O.

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

The InChIKey is RHVLSJKVGXEHPG-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-4-19-22(27)26-21(17-10-12-18(29-3)13-11-17)20(15(2)25-24(26)31-19)23(28)30-14-16-8-6-5-7-9-16/h5-13,19,21H,4,14H2,1-3H3/t19-,21+/m1/s1.

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

benzyl (2R,5S)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 436.53 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R,5S)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2143241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).