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

C24H26F3N3O4S — CID 98233784

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

propan-2-yl (5S)-5-(4-methoxyphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98233784) has the molecular formula C24H26F3N3O4S and a molecular weight of 509.55 g/mol. Its IUPAC name is propan-2-yl (5S)-5-(4-methoxyphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5S)-5-(4-methoxyphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98233784
• Molecular Formula: C24H26F3N3O4S
• Molecular Weight: 509.55 g/mol
• Exact Mass: 509.16
• IUPAC Name: propan-2-yl (5S)-5-(4-methoxyphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C(F)(F)F)N=C3SC=C(CC(=O)N4CCCC4)N32)cc1
• InChI: InChI=1S/C24H26F3N3O4S/c1-14(2)34-22(32)19-20(15-6-8-17(33-3)9-7-15)30-16(12-18(31)29-10-4-5-11-29)13-35-23(30)28-21(19)24(25,26)27/h6-9,13-14,20H,4-5,10-12H2,1-3H3/t20-/m0/s1
• InChIKey: WHFVSTYTMSUKES-FQEVSTJZSA-N
• XLogP: 4.78
• TPSA: 71.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.55
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (5S)-5-(4-methoxyphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98233784) is propan-2-yl (5S)-5-(4-methoxyphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (5S)-5-(4-methoxyphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C(F)(F)F)N=C3SC=C(CC(=O)N4CCCC4)N32)cc1.

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

The InChIKey is WHFVSTYTMSUKES-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26F3N3O4S/c1-14(2)34-22(32)19-20(15-6-8-17(33-3)9-7-15)30-16(12-18(31)29-10-4-5-11-29)13-35-23(30)28-21(19)24(25,26)27/h6-9,13-14,20H,4-5,10-12H2,1-3H3/t20-/m0/s1.

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

propan-2-yl (5S)-5-(4-methoxyphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 509.55 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5S)-5-(4-methoxyphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98233784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).