methyl (2S)-2-ethoxy-3-[2-ethyl-4-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoate

C27H30F3NO4S — CID 68616442

About methyl (2S)-2-ethoxy-3-[2-ethyl-4-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoate

methyl (2S)-2-ethoxy-3-[2-ethyl-4-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoate (PubChem CID 68616442) has the molecular formula C27H30F3NO4S and a molecular weight of 521.60 g/mol. Its IUPAC name is methyl (2S)-2-ethoxy-3-[2-ethyl-4-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-ethoxy-3-[2-ethyl-4-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoate
• PubChem CID: 68616442
• Molecular Formula: C27H30F3NO4S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.18
• IUPAC Name: methyl (2S)-2-ethoxy-3-[2-ethyl-4-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoate
• SMILES: CCO[C@@H](Cc1ccc(O[C@H](C)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1CC)C(=O)OC
• InChI: InChI=1S/C27H30F3NO4S/c1-6-18-14-22(13-10-20(18)15-23(34-7-2)26(32)33-5)35-17(4)24-16(3)31-25(36-24)19-8-11-21(12-9-19)27(28,29)30/h8-14,17,23H,6-7,15H2,1-5H3/t17-,23+/m1/s1
• InChIKey: MHADXMKVJDKMAR-HXOBKFHXSA-N
• XLogP: 6.96
• TPSA: 57.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-ethoxy-3-[2-ethyl-4-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-ethoxy-3-[2-ethyl-4-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoate (CID 68616442) is methyl (2S)-2-ethoxy-3-[2-ethyl-4-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-ethoxy-3-[2-ethyl-4-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-ethoxy-3-[2-ethyl-4-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoate is CCO[C@@H](Cc1ccc(O[C@H](C)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1CC)C(=O)OC.

What is the InChIKey of methyl (2S)-2-ethoxy-3-[2-ethyl-4-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoate?

The InChIKey is MHADXMKVJDKMAR-HXOBKFHXSA-N. The full InChI is InChI=1S/C27H30F3NO4S/c1-6-18-14-22(13-10-20(18)15-23(34-7-2)26(32)33-5)35-17(4)24-16(3)31-25(36-24)19-8-11-21(12-9-19)27(28,29)30/h8-14,17,23H,6-7,15H2,1-5H3/t17-,23+/m1/s1.

What are the key properties of methyl (2S)-2-ethoxy-3-[2-ethyl-4-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoate?

methyl (2S)-2-ethoxy-3-[2-ethyl-4-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoate has a molecular weight of 521.60 g/mol, XLogP of 6.96, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-ethoxy-3-[2-ethyl-4-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoate is sourced from PubChem (CID 68616442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).