3-[3-[2-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

C21H18F3NO4S — CID 121225051

IUPAC3-[3-[2-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCOc1ccc(OC(F)(F)F)cc1-c1cccc(C(CC(=O)O)c2ncc(C)s2)c1
InChIInChI=1S/C21H18F3NO4S/c1-12-11-25-20(30-12)17(10-19(26)27)14-5-3-4-13(8-14)16-9-15(29-21(22,23)24)6-7-18(16)28-2/h3-9,11,17H,10H2,1-2H3,(H,26,27)
InChIKeyIMPIMZSNDVGIDG-UHFFFAOYSA-N
MW437.44 g/mol
LogP5.63
Rot. Bonds7

About 3-[3-[2-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

3-[3-[2-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 121225051) has the molecular formula C21H18F3NO4S and a molecular weight of 437.44 g/mol. Its IUPAC name is 3-[3-[2-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-[2-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
PubChem CID121225051
Molecular FormulaC21H18F3NO4S
Molecular Weight437.44 g/mol
Exact Mass437.09
IUPAC Name3-[3-[2-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCOc1ccc(OC(F)(F)F)cc1-c1cccc(C(CC(=O)O)c2ncc(C)s2)c1
InChIInChI=1S/C21H18F3NO4S/c1-12-11-25-20(30-12)17(10-19(26)27)14-5-3-4-13(8-14)16-9-15(29-21(22,23)24)6-7-18(16)28-2/h3-9,11,17H,10H2,1-2H3,(H,26,27)
InChIKeyIMPIMZSNDVGIDG-UHFFFAOYSA-N
XLogP5.63
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.44
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-[2-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 121225051) is 3-[3-[2-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-[2-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-[2-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is COc1ccc(OC(F)(F)F)cc1-c1cccc(C(CC(=O)O)c2ncc(C)s2)c1.
What is the InChIKey of 3-[3-[2-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The InChIKey is IMPIMZSNDVGIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO4S/c1-12-11-25-20(30-12)17(10-19(26)27)14-5-3-4-13(8-14)16-9-15(29-21(22,23)24)6-7-18(16)28-2/h3-9,11,17H,10H2,1-2H3,(H,26,27).
What are the key properties of 3-[3-[2-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
3-[3-[2-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 437.44 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 121225051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).