ethyl (5S)-7-methyl-5-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H22F3N3O4S — CID 126384144

About ethyl (5S)-7-methyl-5-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-7-methyl-5-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126384144) has the molecular formula C25H22F3N3O4S and a molecular weight of 517.53 g/mol. Its IUPAC name is ethyl (5S)-7-methyl-5-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-7-methyl-5-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126384144
• Molecular Formula: C25H22F3N3O4S
• Molecular Weight: 517.53 g/mol
• Exact Mass: 517.13
• IUPAC Name: ethyl (5S)-7-methyl-5-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C25H22F3N3O4S/c1-3-34-23(33)21-15(2)29-24-31(11-12-36-24)22(21)16-7-9-19(10-8-16)35-14-20(32)30-18-6-4-5-17(13-18)25(26,27)28/h4-13,22H,3,14H2,1-2H3,(H,30,32)/t22-/m0/s1
• InChIKey: XVEOOOGMZHNRML-QFIPXVFZSA-N
• XLogP: 5.49
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.53
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-7-methyl-5-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-7-methyl-5-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126384144) is ethyl (5S)-7-methyl-5-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5S)-7-methyl-5-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5S)-7-methyl-5-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1.

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

The InChIKey is XVEOOOGMZHNRML-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22F3N3O4S/c1-3-34-23(33)21-15(2)29-24-31(11-12-36-24)22(21)16-7-9-19(10-8-16)35-14-20(32)30-18-6-4-5-17(13-18)25(26,27)28/h4-13,22H,3,14H2,1-2H3,(H,30,32)/t22-/m0/s1.

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

ethyl (5S)-7-methyl-5-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 517.53 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-7-methyl-5-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126384144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).