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

C27H26F3N3O4S — CID 98154717

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

methyl (5S)-7-ethyl-5-(3-methoxyphenyl)-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98154717) has the molecular formula C27H26F3N3O4S and a molecular weight of 545.58 g/mol. Its IUPAC name is methyl (5S)-7-ethyl-5-(3-methoxyphenyl)-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5S)-7-ethyl-5-(3-methoxyphenyl)-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98154717
• Molecular Formula: C27H26F3N3O4S
• Molecular Weight: 545.58 g/mol
• Exact Mass: 545.16
• IUPAC Name: methyl (5S)-7-ethyl-5-(3-methoxyphenyl)-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@H](c2cccc(OC)c2)N2C(CC(=O)NCc3cccc(C(F)(F)F)c3)=CSC2=N1
• InChI: InChI=1S/C27H26F3N3O4S/c1-4-21-23(25(35)37-3)24(17-8-6-10-20(12-17)36-2)33-19(15-38-26(33)32-21)13-22(34)31-14-16-7-5-9-18(11-16)27(28,29)30/h5-12,15,24H,4,13-14H2,1-3H3,(H,31,34)/t24-/m0/s1
• InChIKey: WSNPFKLFGOMOHK-DEOSSOPVSA-N
• XLogP: 5.56
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.58
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (5S)-7-ethyl-5-(3-methoxyphenyl)-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98154717) is methyl (5S)-7-ethyl-5-(3-methoxyphenyl)-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 methyl (5S)-7-ethyl-5-(3-methoxyphenyl)-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5S)-7-ethyl-5-(3-methoxyphenyl)-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2cccc(OC)c2)N2C(CC(=O)NCc3cccc(C(F)(F)F)c3)=CSC2=N1.

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

The InChIKey is WSNPFKLFGOMOHK-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26F3N3O4S/c1-4-21-23(25(35)37-3)24(17-8-6-10-20(12-17)36-2)33-19(15-38-26(33)32-21)13-22(34)31-14-16-7-5-9-18(11-16)27(28,29)30/h5-12,15,24H,4,13-14H2,1-3H3,(H,31,34)/t24-/m0/s1.

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

methyl (5S)-7-ethyl-5-(3-methoxyphenyl)-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 545.58 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-7-ethyl-5-(3-methoxyphenyl)-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98154717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).