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

C22H20N2O3S — CID 51857790

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

ethyl (2S,5S)-7-methyl-3-oxo-2,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 51857790) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is ethyl (2S,5S)-7-methyl-3-oxo-2,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,5S)-7-methyl-3-oxo-2,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 51857790
• Molecular Formula: C22H20N2O3S
• Molecular Weight: 392.48 g/mol
• Exact Mass: 392.12
• IUPAC Name: ethyl (2S,5S)-7-methyl-3-oxo-2,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2S[C@@H](c3ccccc3)C(=O)N2[C@H]1c1ccccc1
• InChI: InChI=1S/C22H20N2O3S/c1-3-27-21(26)17-14(2)23-22-24(18(17)15-10-6-4-7-11-15)20(25)19(28-22)16-12-8-5-9-13-16/h4-13,18-19H,3H2,1-2H3/t18-,19-/m0/s1
• InChIKey: AKVCMNUBPUVVJS-OALUTQOASA-N
• XLogP: 4.25
• TPSA: 58.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.48
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (2S,5S)-7-methyl-3-oxo-2,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 51857790) is ethyl (2S,5S)-7-methyl-3-oxo-2,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2S,5S)-7-methyl-3-oxo-2,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2S[C@@H](c3ccccc3)C(=O)N2[C@H]1c1ccccc1.

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

The InChIKey is AKVCMNUBPUVVJS-OALUTQOASA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-3-27-21(26)17-14(2)23-22-24(18(17)15-10-6-4-7-11-15)20(25)19(28-22)16-12-8-5-9-13-16/h4-13,18-19H,3H2,1-2H3/t18-,19-/m0/s1.

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

ethyl (2S,5S)-7-methyl-3-oxo-2,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,5S)-7-methyl-3-oxo-2,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 51857790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).