3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

C23H19F3N2O3S — CID 118184928

IUPAC3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2c(-c3ccc(C#N)cc3)nsc2C(F)(F)F)c1C
InChIInChI=1S/C23H19F3N2O3S/c1-13-14(2)19(9-7-16(13)8-10-20(29)30)31-12-18-21(28-32-22(18)23(24,25)26)17-5-3-15(11-27)4-6-17/h3-7,9H,8,10,12H2,1-2H3,(H,29,30)
InChIKeyJLRVZRZQVRQFRA-UHFFFAOYSA-N
MW460.48 g/mol
LogP5.91
Rot. Bonds7

About 3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 118184928) has the molecular formula C23H19F3N2O3S and a molecular weight of 460.48 g/mol. Its IUPAC name is 3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID118184928
Molecular FormulaC23H19F3N2O3S
Molecular Weight460.48 g/mol
Exact Mass460.11
IUPAC Name3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2c(-c3ccc(C#N)cc3)nsc2C(F)(F)F)c1C
InChIInChI=1S/C23H19F3N2O3S/c1-13-14(2)19(9-7-16(13)8-10-20(29)30)31-12-18-21(28-32-22(18)23(24,25)26)17-5-3-15(11-27)4-6-17/h3-7,9H,8,10,12H2,1-2H3,(H,29,30)
InChIKeyJLRVZRZQVRQFRA-UHFFFAOYSA-N
XLogP5.91
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 118184928) is 3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is Cc1c(CCC(=O)O)ccc(OCc2c(-c3ccc(C#N)cc3)nsc2C(F)(F)F)c1C.
What is the InChIKey of 3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is JLRVZRZQVRQFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3S/c1-13-14(2)19(9-7-16(13)8-10-20(29)30)31-12-18-21(28-32-22(18)23(24,25)26)17-5-3-15(11-27)4-6-17/h3-7,9H,8,10,12H2,1-2H3,(H,29,30).
What are the key properties of 3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 460.48 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 118184928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).