2-methyl-2-[4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid

C20H17F3N2O4S — CID 11476129

IUPAC2-methyl-2-[4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(OCc2nnc(-c3ccc(C(F)(F)F)cc3)s2)cc1)C(=O)O
InChIInChI=1S/C20H17F3N2O4S/c1-19(2,18(26)27)29-15-9-7-14(8-10-15)28-11-16-24-25-17(30-16)12-3-5-13(6-4-12)20(21,22)23/h3-10H,11H2,1-2H3,(H,26,27)
InChIKeyGLJCNVGIAODXHQ-UHFFFAOYSA-N
MW438.43 g/mol
LogP5.04
Rot. Bonds7

About 2-methyl-2-[4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid

2-methyl-2-[4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid (PubChem CID 11476129) has the molecular formula C20H17F3N2O4S and a molecular weight of 438.43 g/mol. Its IUPAC name is 2-methyl-2-[4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid
PubChem CID11476129
Molecular FormulaC20H17F3N2O4S
Molecular Weight438.43 g/mol
Exact Mass438.09
IUPAC Name2-methyl-2-[4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(OCc2nnc(-c3ccc(C(F)(F)F)cc3)s2)cc1)C(=O)O
InChIInChI=1S/C20H17F3N2O4S/c1-19(2,18(26)27)29-15-9-7-14(8-10-15)28-11-16-24-25-17(30-16)12-3-5-13(6-4-12)20(21,22)23/h3-10H,11H2,1-2H3,(H,26,27)
InChIKeyGLJCNVGIAODXHQ-UHFFFAOYSA-N
XLogP5.04
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.43
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid (CID 11476129) is 2-methyl-2-[4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid is CC(C)(Oc1ccc(OCc2nnc(-c3ccc(C(F)(F)F)cc3)s2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid?
The InChIKey is GLJCNVGIAODXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4S/c1-19(2,18(26)27)29-15-9-7-14(8-10-15)28-11-16-24-25-17(30-16)12-3-5-13(6-4-12)20(21,22)23/h3-10H,11H2,1-2H3,(H,26,27).
What are the key properties of 2-methyl-2-[4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid?
2-methyl-2-[4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid has a molecular weight of 438.43 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid is sourced from PubChem (CID 11476129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).