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

C27H30N4O3S — CID 98373026

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

ethyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98373026) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is ethyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)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-pyridin-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98373026
• Molecular Formula: C27H30N4O3S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.20
• IUPAC Name: ethyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCc3ccccn3)N2[C@H]1c1ccc(C)cc1C
• InChI: InChI=1S/C27H30N4O3S/c1-5-34-26(33)24-19(4)30-27-31(25(24)22-10-9-17(2)14-18(22)3)21(16-35-27)15-23(32)29-13-11-20-8-6-7-12-28-20/h6-10,12,14,16,25H,5,11,13,15H2,1-4H3,(H,29,32)/t25-/m0/s1
• InChIKey: OGNNFRLHCAQDST-VWLOTQADSA-N
• XLogP: 4.59
• TPSA: 83.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)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-pyridin-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98373026) is ethyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)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-pyridin-2-ylethylamino)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-pyridin-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCc3ccccn3)N2[C@H]1c1ccc(C)cc1C.

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

The InChIKey is OGNNFRLHCAQDST-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-5-34-26(33)24-19(4)30-27-31(25(24)22-10-9-17(2)14-18(22)3)21(16-35-27)15-23(32)29-13-11-20-8-6-7-12-28-20/h6-10,12,14,16,25H,5,11,13,15H2,1-4H3,(H,29,32)/t25-/m0/s1.

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

ethyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 490.63 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-pyridin-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98373026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).