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

C28H31N3O3S — CID 98205340

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

ethyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98205340) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is ethyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98205340
• Molecular Formula: C28H31N3O3S
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.21
• IUPAC Name: ethyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCc3ccccc3)N2[C@H]1c1ccc(C)cc1C
• InChI: InChI=1S/C28H31N3O3S/c1-5-34-27(33)25-20(4)30-28-31(26(25)23-12-11-18(2)15-19(23)3)22(17-35-28)16-24(32)29-14-13-21-9-7-6-8-10-21/h6-12,15,17,26H,5,13-14,16H2,1-4H3,(H,29,32)/t26-/m0/s1
• InChIKey: IXHURQNKKOLPBY-SANMLTNESA-N
• XLogP: 5.19
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98205340) is ethyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCc3ccccc3)N2[C@H]1c1ccc(C)cc1C.

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

The InChIKey is IXHURQNKKOLPBY-SANMLTNESA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-5-34-27(33)25-20(4)30-28-31(26(25)23-12-11-18(2)15-19(23)3)22(17-35-28)16-24(32)29-14-13-21-9-7-6-8-10-21/h6-12,15,17,26H,5,13-14,16H2,1-4H3,(H,29,32)/t26-/m0/s1.

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

ethyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 489.64 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98205340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).