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

C21H19F3N2O4S — CID 11775326

IUPAC2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid
SMILESCc1cc(OCc2nnc(-c3ccc(C(F)(F)F)cc3)s2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C21H19F3N2O4S/c1-12-10-15(8-9-16(12)30-20(2,3)19(27)28)29-11-17-25-26-18(31-17)13-4-6-14(7-5-13)21(22,23)24/h4-10H,11H2,1-3H3,(H,27,28)
InChIKeyBHYPGTZOXZLYSZ-UHFFFAOYSA-N
MW452.45 g/mol
LogP5.35
Rot. Bonds7

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

2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid (PubChem CID 11775326) has the molecular formula C21H19F3N2O4S and a molecular weight of 452.45 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid
PubChem CID11775326
Molecular FormulaC21H19F3N2O4S
Molecular Weight452.45 g/mol
Exact Mass452.10
IUPAC Name2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid
SMILESCc1cc(OCc2nnc(-c3ccc(C(F)(F)F)cc3)s2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C21H19F3N2O4S/c1-12-10-15(8-9-16(12)30-20(2,3)19(27)28)29-11-17-25-26-18(31-17)13-4-6-14(7-5-13)21(22,23)24/h4-10H,11H2,1-3H3,(H,27,28)
InChIKeyBHYPGTZOXZLYSZ-UHFFFAOYSA-N
XLogP5.35
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.45
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid (CID 11775326) is 2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid is Cc1cc(OCc2nnc(-c3ccc(C(F)(F)F)cc3)s2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid?
The InChIKey is BHYPGTZOXZLYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4S/c1-12-10-15(8-9-16(12)30-20(2,3)19(27)28)29-11-17-25-26-18(31-17)13-4-6-14(7-5-13)21(22,23)24/h4-10H,11H2,1-3H3,(H,27,28).
What are the key properties of 2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid has a molecular weight of 452.45 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid is sourced from PubChem (CID 11775326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).