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

C26H24F3N3O3S — CID 46112041

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

methyl 7-ethyl-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46112041) has the molecular formula C26H24F3N3O3S and a molecular weight of 515.56 g/mol. Its IUPAC name is methyl 7-ethyl-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-ethyl-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 46112041
• Molecular Formula: C26H24F3N3O3S
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.15
• IUPAC Name: methyl 7-ethyl-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)C(c2ccccc2)N2C(CC(=O)NCc3cccc(C(F)(F)F)c3)=CSC2=N1
• InChI: InChI=1S/C26H24F3N3O3S/c1-3-20-22(24(34)35-2)23(17-9-5-4-6-10-17)32-19(15-36-25(32)31-20)13-21(33)30-14-16-8-7-11-18(12-16)26(27,28)29/h4-12,15,23H,3,13-14H2,1-2H3,(H,30,33)
• InChIKey: DMPSEEAXGKGOQY-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 7-ethyl-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46112041) is methyl 7-ethyl-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 7-ethyl-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)C(c2ccccc2)N2C(CC(=O)NCc3cccc(C(F)(F)F)c3)=CSC2=N1.

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

The InChIKey is DMPSEEAXGKGOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3S/c1-3-20-22(24(34)35-2)23(17-9-5-4-6-10-17)32-19(15-36-25(32)31-20)13-21(33)30-14-16-8-7-11-18(12-16)26(27,28)29/h4-12,15,23H,3,13-14H2,1-2H3,(H,30,33).

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

methyl 7-ethyl-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 515.56 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-ethyl-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46112041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).