5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-2-fluorobenzoic acid

C12H11FN2O3S — CID 113371669

IUPAC5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-2-fluorobenzoic acid
SMILESCCc1nc(CSc2ccc(F)c(C(=O)O)c2)no1
InChIInChI=1S/C12H11FN2O3S/c1-2-11-14-10(15-18-11)6-19-7-3-4-9(13)8(5-7)12(16)17/h3-5H,2,6H2,1H3,(H,16,17)
InChIKeyLGELUOBMAUVGAQ-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.76
Rot. Bonds5

About 5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-2-fluorobenzoic acid

5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-2-fluorobenzoic acid (PubChem CID 113371669) has the molecular formula C12H11FN2O3S and a molecular weight of 282.30 g/mol. Its IUPAC name is 5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-2-fluorobenzoic acid
PubChem CID113371669
Molecular FormulaC12H11FN2O3S
Molecular Weight282.30 g/mol
Exact Mass282.05
IUPAC Name5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-2-fluorobenzoic acid
SMILESCCc1nc(CSc2ccc(F)c(C(=O)O)c2)no1
InChIInChI=1S/C12H11FN2O3S/c1-2-11-14-10(15-18-11)6-19-7-3-4-9(13)8(5-7)12(16)17/h3-5H,2,6H2,1H3,(H,16,17)
InChIKeyLGELUOBMAUVGAQ-UHFFFAOYSA-N
XLogP2.76
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid
CID 113371512
5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 106993415
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-fluorobenzoic acid
CID 115297819
2-methyl-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoic acid
CID 113371755
5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylbenzoic acid
CID 113371772
1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 66066325
5-(2-ethyl-2-hydroxybutyl)sulfanyl-2-fluorobenzoic acid
CID 114491477
[3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanamine
CID 66354741
2-fluoro-5-[(1-methylimidazol-2-yl)methylsulfanyl]benzoic acid
CID 113371667
1-[2-fluoro-4-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone
CID 120866506
5-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 113454064
5-(chloromethyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 20566316

Frequently Asked Questions

What is the IUPAC name of 5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-2-fluorobenzoic acid (CID 113371669) is 5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-2-fluorobenzoic acid is CCc1nc(CSc2ccc(F)c(C(=O)O)c2)no1.
What is the InChIKey of 5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-2-fluorobenzoic acid?
The InChIKey is LGELUOBMAUVGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3S/c1-2-11-14-10(15-18-11)6-19-7-3-4-9(13)8(5-7)12(16)17/h3-5H,2,6H2,1H3,(H,16,17).
What are the key properties of 5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-2-fluorobenzoic acid?
5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-2-fluorobenzoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-2-fluorobenzoic acid is sourced from PubChem (CID 113371669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).