(2S)-2-ethoxy-3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid

C23H22F3NO4S — CID 68617862

IUPAC(2S)-2-ethoxy-3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1C)C(=O)O
InChIInChI=1S/C23H22F3NO4S/c1-3-30-20(22(28)29)11-16-6-9-19(10-14(16)2)31-12-18-13-32-21(27-18)15-4-7-17(8-5-15)23(24,25)26/h4-10,13,20H,3,11-12H2,1-2H3,(H,28,29)/t20-/m0/s1
InChIKeyPNOGAVGXRVYESF-FQEVSTJZSA-N
MW465.49 g/mol
LogP5.75
Rot. Bonds9

About (2S)-2-ethoxy-3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid

(2S)-2-ethoxy-3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 68617862) has the molecular formula C23H22F3NO4S and a molecular weight of 465.49 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid
PubChem CID68617862
Molecular FormulaC23H22F3NO4S
Molecular Weight465.49 g/mol
Exact Mass465.12
IUPAC Name(2S)-2-ethoxy-3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1C)C(=O)O
InChIInChI=1S/C23H22F3NO4S/c1-3-30-20(22(28)29)11-16-6-9-19(10-14(16)2)31-12-18-13-32-21(27-18)15-4-7-17(8-5-15)23(24,25)26/h4-10,13,20H,3,11-12H2,1-2H3,(H,28,29)/t20-/m0/s1
InChIKeyPNOGAVGXRVYESF-FQEVSTJZSA-N
XLogP5.75
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.49
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethoxy-3-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid
CID 10344597
3-[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid
CID 22647470
3-[4-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid
CID 68616726
2-ethoxy-3-[3-fluoro-4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid
CID 22647537
3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]butanoic acid
CID 70842742
2-ethoxy-3-[4-[[2-(4-fluoro-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]propanoic acid
CID 22273910
(2E)-2-[[2-[[4-(trifluoromethyl)phenyl]methoxy]-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methylidene]hexanoic acid
CID 118726948
(2S)-3-[4-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid
CID 69283390
ethyl 2-ethoxy-3-[2-ethoxy-4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoate
CID 68617209
2-[[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]methyl]butanoic acid
CID 22647587
methyl 3-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-ethoxypropanoate
CID 68616602
3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 10127726

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid (CID 68617862) is (2S)-2-ethoxy-3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid is CCO[C@@H](Cc1ccc(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1C)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is PNOGAVGXRVYESF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22F3NO4S/c1-3-30-20(22(28)29)11-16-6-9-19(10-14(16)2)31-12-18-13-32-21(27-18)15-4-7-17(8-5-15)23(24,25)26/h4-10,13,20H,3,11-12H2,1-2H3,(H,28,29)/t20-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 465.49 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 68617862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).