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

C26H24F3N3O5S — CID 126386522

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

ethyl (5S)-5-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126386522) has the molecular formula C26H24F3N3O5S and a molecular weight of 547.56 g/mol. Its IUPAC name is ethyl (5S)-5-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126386522
• Molecular Formula: C26H24F3N3O5S
• Molecular Weight: 547.56 g/mol
• Exact Mass: 547.14
• IUPAC Name: ethyl (5S)-5-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)c(OC)c1
• InChI: InChI=1S/C26H24F3N3O5S/c1-4-36-24(34)22-15(2)30-25-32(11-12-38-25)23(22)16-9-10-19(20(13-16)35-3)37-14-21(33)31-18-8-6-5-7-17(18)26(27,28)29/h5-13,23H,4,14H2,1-3H3,(H,31,33)/t23-/m0/s1
• InChIKey: IPLAQYMILBCWOA-QHCPKHFHSA-N
• XLogP: 5.50
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.56
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-5-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126386522) is ethyl (5S)-5-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)c(OC)c1.

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

The InChIKey is IPLAQYMILBCWOA-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24F3N3O5S/c1-4-36-24(34)22-15(2)30-25-32(11-12-38-25)23(22)16-9-10-19(20(13-16)35-3)37-14-21(33)31-18-8-6-5-7-17(18)26(27,28)29/h5-13,23H,4,14H2,1-3H3,(H,31,33)/t23-/m0/s1.

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

ethyl (5S)-5-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 547.56 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126386522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).