ethyl (5S)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H23F4N3O3S — CID 98205866

About ethyl (5S)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98205866) has the molecular formula C26H23F4N3O3S and a molecular weight of 533.55 g/mol. Its IUPAC name is ethyl (5S)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98205866
• Molecular Formula: C26H23F4N3O3S
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.14
• IUPAC Name: ethyl (5S)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3cccc(C(F)(F)F)c3)N2[C@@H]1c1ccccc1F
• InChI: InChI=1S/C26H23F4N3O3S/c1-3-36-24(35)22-15(2)32-25-33(23(22)19-9-4-5-10-20(19)27)18(14-37-25)12-21(34)31-13-16-7-6-8-17(11-16)26(28,29)30/h4-11,14,23H,3,12-13H2,1-2H3,(H,31,34)/t23-/m1/s1
• InChIKey: XNTYLSKPBGHBLG-HSZRJFAPSA-N
• XLogP: 5.69
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98205866) is ethyl (5S)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3cccc(C(F)(F)F)c3)N2[C@@H]1c1ccccc1F.

What is the InChIKey of ethyl (5S)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is XNTYLSKPBGHBLG-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H23F4N3O3S/c1-3-36-24(35)22-15(2)32-25-33(23(22)19-9-4-5-10-20(19)27)18(14-37-25)12-21(34)31-13-16-7-6-8-17(11-16)26(28,29)30/h4-11,14,23H,3,12-13H2,1-2H3,(H,31,34)/t23-/m1/s1.

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

ethyl (5S)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 533.55 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98205866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).