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

C24H29N3O5S — CID 98174915

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

methyl (5S)-5-(3,5-dimethoxyphenyl)-7-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98174915) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is methyl (5S)-5-(3,5-dimethoxyphenyl)-7-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5S)-5-(3,5-dimethoxyphenyl)-7-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98174915
• Molecular Formula: C24H29N3O5S
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.18
• IUPAC Name: methyl (5S)-5-(3,5-dimethoxyphenyl)-7-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@H](c2cc(OC)cc(OC)c2)N2C(CC(=O)N3CCCC3)=CSC2=N1
• InChI: InChI=1S/C24H29N3O5S/c1-5-19-21(23(29)32-4)22(15-10-17(30-2)13-18(11-15)31-3)27-16(14-33-24(27)25-19)12-20(28)26-8-6-7-9-26/h10-11,13-14,22H,5-9,12H2,1-4H3/t22-/m0/s1
• InChIKey: AZPZONSXQZZWQS-QFIPXVFZSA-N
• XLogP: 3.85
• TPSA: 80.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (5S)-5-(3,5-dimethoxyphenyl)-7-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98174915) is methyl (5S)-5-(3,5-dimethoxyphenyl)-7-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (5S)-5-(3,5-dimethoxyphenyl)-7-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2cc(OC)cc(OC)c2)N2C(CC(=O)N3CCCC3)=CSC2=N1.

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

The InChIKey is AZPZONSXQZZWQS-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-5-19-21(23(29)32-4)22(15-10-17(30-2)13-18(11-15)31-3)27-16(14-33-24(27)25-19)12-20(28)26-8-6-7-9-26/h10-11,13-14,22H,5-9,12H2,1-4H3/t22-/m0/s1.

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

methyl (5S)-5-(3,5-dimethoxyphenyl)-7-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 471.58 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-5-(3,5-dimethoxyphenyl)-7-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98174915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).