propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H31N3O5S — CID 98175054

About propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98175054) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98175054
• Molecular Formula: C25H31N3O5S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.20
• IUPAC Name: propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)N4CCCC4)N32)c(OC)c1
• InChI: InChI=1S/C25H31N3O5S/c1-15(2)33-24(30)22-16(3)26-25-28(17(14-34-25)12-21(29)27-10-6-7-11-27)23(22)19-9-8-18(31-4)13-20(19)32-5/h8-9,13-15,23H,6-7,10-12H2,1-5H3/t23-/m0/s1
• InChIKey: AVJCTIAJJZSAGJ-QHCPKHFHSA-N
• XLogP: 4.24
• TPSA: 80.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98175054) is propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)N4CCCC4)N32)c(OC)c1.

What is the InChIKey of propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is AVJCTIAJJZSAGJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-15(2)33-24(30)22-16(3)26-25-28(17(14-34-25)12-21(29)27-10-6-7-11-27)23(22)19-9-8-18(31-4)13-20(19)32-5/h8-9,13-15,23H,6-7,10-12H2,1-5H3/t23-/m0/s1.

What are the key properties of propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 485.61 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98175054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).