2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid

C19H17FN2O3S2 — CID 169187914

IUPAC2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid
SMILESCc1cc(SCc2nnc(-c3ccc(F)cc3)s2)ccc1OC(C)C(=O)O
InChIInChI=1S/C19H17FN2O3S2/c1-11-9-15(7-8-16(11)25-12(2)19(23)24)26-10-17-21-22-18(27-17)13-3-5-14(20)6-4-13/h3-9,12H,10H2,1-2H3,(H,23,24)
InChIKeyXLMZKCZEKOQMGS-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.80
Rot. Bonds7

About 2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid

2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid (PubChem CID 169187914) has the molecular formula C19H17FN2O3S2 and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid
PubChem CID169187914
Molecular FormulaC19H17FN2O3S2
Molecular Weight404.49 g/mol
Exact Mass404.07
IUPAC Name2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid
SMILESCc1cc(SCc2nnc(-c3ccc(F)cc3)s2)ccc1OC(C)C(=O)O
InChIInChI=1S/C19H17FN2O3S2/c1-11-9-15(7-8-16(11)25-12(2)19(23)24)26-10-17-21-22-18(27-17)13-3-5-14(20)6-4-13/h3-9,12H,10H2,1-2H3,(H,23,24)
InChIKeyXLMZKCZEKOQMGS-UHFFFAOYSA-N
XLogP4.80
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid?
The IUPAC name of 2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid (CID 169187914) is 2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid?
The canonical SMILES for 2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid is Cc1cc(SCc2nnc(-c3ccc(F)cc3)s2)ccc1OC(C)C(=O)O.
What is the InChIKey of 2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid?
The InChIKey is XLMZKCZEKOQMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3S2/c1-11-9-15(7-8-16(11)25-12(2)19(23)24)26-10-17-21-22-18(27-17)13-3-5-14(20)6-4-13/h3-9,12H,10H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid?
2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid has a molecular weight of 404.49 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid is sourced from PubChem (CID 169187914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).