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

C20H16F3NO3S — CID 121225040

IUPAC3-[3-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCOc1cc(C(F)(F)F)ccc1-c1cccc(C(CC(=O)O)c2nccs2)c1
InChIInChI=1S/C20H16F3NO3S/c1-27-17-10-14(20(21,22)23)5-6-15(17)12-3-2-4-13(9-12)16(11-18(25)26)19-24-7-8-28-19/h2-10,16H,11H2,1H3,(H,25,26)
InChIKeyTXNSQMCMCSBKQY-UHFFFAOYSA-N
MW407.41 g/mol
LogP5.44
Rot. Bonds6

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

3-[3-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (PubChem CID 121225040) has the molecular formula C20H16F3NO3S and a molecular weight of 407.41 g/mol. Its IUPAC name is 3-[3-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
PubChem CID121225040
Molecular FormulaC20H16F3NO3S
Molecular Weight407.41 g/mol
Exact Mass407.08
IUPAC Name3-[3-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCOc1cc(C(F)(F)F)ccc1-c1cccc(C(CC(=O)O)c2nccs2)c1
InChIInChI=1S/C20H16F3NO3S/c1-27-17-10-14(20(21,22)23)5-6-15(17)12-3-2-4-13(9-12)16(11-18(25)26)19-24-7-8-28-19/h2-10,16H,11H2,1H3,(H,25,26)
InChIKeyTXNSQMCMCSBKQY-UHFFFAOYSA-N
XLogP5.44
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.41
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (CID 121225040) is 3-[3-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is COc1cc(C(F)(F)F)ccc1-c1cccc(C(CC(=O)O)c2nccs2)c1.
What is the InChIKey of 3-[3-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The InChIKey is TXNSQMCMCSBKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO3S/c1-27-17-10-14(20(21,22)23)5-6-15(17)12-3-2-4-13(9-12)16(11-18(25)26)19-24-7-8-28-19/h2-10,16H,11H2,1H3,(H,25,26).
What are the key properties of 3-[3-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
3-[3-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid has a molecular weight of 407.41 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 121225040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).