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

C24H29N3O3S — CID 98293718

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

methyl (5S)-5-(2,4-dimethylphenyl)-7-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98293718) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is methyl (5S)-5-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-7-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98293718
• Molecular Formula: C24H29N3O3S
• Molecular Weight: 439.58 g/mol
• Exact Mass: 439.19
• IUPAC Name: methyl (5S)-5-(2,4-dimethylphenyl)-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](c2ccc(C)cc2C)N2C(CC(=O)N3CCCC3)=CSC2=N1
• InChI: InChI=1S/C24H29N3O3S/c1-5-19-21(23(29)30-4)22(18-9-8-15(2)12-16(18)3)27-17(14-31-24(27)25-19)13-20(28)26-10-6-7-11-26/h8-9,12,14,22H,5-7,10-11,13H2,1-4H3/t22-/m0/s1
• InChIKey: WVCXKZFVUCYHPS-QFIPXVFZSA-N
• XLogP: 4.45
• TPSA: 62.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.58
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-7-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98293718) is methyl (5S)-5-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-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](c2ccc(C)cc2C)N2C(CC(=O)N3CCCC3)=CSC2=N1.

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

The InChIKey is WVCXKZFVUCYHPS-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-5-19-21(23(29)30-4)22(18-9-8-15(2)12-16(18)3)27-17(14-31-24(27)25-19)13-20(28)26-10-6-7-11-26/h8-9,12,14,22H,5-7,10-11,13H2,1-4H3/t22-/m0/s1.

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

methyl (5S)-5-(2,4-dimethylphenyl)-7-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 439.58 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-5-(2,4-dimethylphenyl)-7-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98293718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).