3-(1,3-thiazol-2-yl)-3-[3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]propanoic acid

C20H16F3NO3S — CID 118533536

IUPAC3-(1,3-thiazol-2-yl)-3-[3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]propanoic acid
SMILESO=C(O)CC(c1cccc(-c2cccc(OCC(F)(F)F)c2)c1)c1nccs1
InChIInChI=1S/C20H16F3NO3S/c21-20(22,23)12-27-16-6-2-4-14(10-16)13-3-1-5-15(9-13)17(11-18(25)26)19-24-7-8-28-19/h1-10,17H,11-12H2,(H,25,26)
InChIKeyMHJKONJGXPAUDA-UHFFFAOYSA-N
MW407.41 g/mol
LogP5.36
Rot. Bonds7

About 3-(1,3-thiazol-2-yl)-3-[3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]propanoic acid

3-(1,3-thiazol-2-yl)-3-[3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]propanoic acid (PubChem CID 118533536) has the molecular formula C20H16F3NO3S and a molecular weight of 407.41 g/mol. Its IUPAC name is 3-(1,3-thiazol-2-yl)-3-[3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-(1,3-thiazol-2-yl)-3-[3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]propanoic acid
PubChem CID118533536
Molecular FormulaC20H16F3NO3S
Molecular Weight407.41 g/mol
Exact Mass407.08
IUPAC Name3-(1,3-thiazol-2-yl)-3-[3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]propanoic acid
SMILESO=C(O)CC(c1cccc(-c2cccc(OCC(F)(F)F)c2)c1)c1nccs1
InChIInChI=1S/C20H16F3NO3S/c21-20(22,23)12-27-16-6-2-4-14(10-16)13-3-1-5-15(9-13)17(11-18(25)26)19-24-7-8-28-19/h1-10,17H,11-12H2,(H,25,26)
InChIKeyMHJKONJGXPAUDA-UHFFFAOYSA-N
XLogP5.36
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.41
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-thiazol-2-yl)-3-[3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]propanoic acid?
The IUPAC name of 3-(1,3-thiazol-2-yl)-3-[3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]propanoic acid (CID 118533536) is 3-(1,3-thiazol-2-yl)-3-[3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-(1,3-thiazol-2-yl)-3-[3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-(1,3-thiazol-2-yl)-3-[3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]propanoic acid is O=C(O)CC(c1cccc(-c2cccc(OCC(F)(F)F)c2)c1)c1nccs1.
What is the InChIKey of 3-(1,3-thiazol-2-yl)-3-[3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]propanoic acid?
The InChIKey is MHJKONJGXPAUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO3S/c21-20(22,23)12-27-16-6-2-4-14(10-16)13-3-1-5-15(9-13)17(11-18(25)26)19-24-7-8-28-19/h1-10,17H,11-12H2,(H,25,26).
What are the key properties of 3-(1,3-thiazol-2-yl)-3-[3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]propanoic acid?
3-(1,3-thiazol-2-yl)-3-[3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]propanoic acid has a molecular weight of 407.41 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-thiazol-2-yl)-3-[3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 118533536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).