3-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid

C12H12N2O5S — CID 104522209

IUPAC3-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCC(c1nnc(-c2cccc(C(=O)O)c2)o1)S(C)(=O)=O
InChIInChI=1S/C12H12N2O5S/c1-7(20(2,17)18)10-13-14-11(19-10)8-4-3-5-9(6-8)12(15)16/h3-7H,1-2H3,(H,15,16)
InChIKeyZXTWLGZAYHHHHC-UHFFFAOYSA-N
MW296.30 g/mol
LogP1.54
Rot. Bonds4

About 3-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid

3-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 104522209) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is 3-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID104522209
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC Name3-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCC(c1nnc(-c2cccc(C(=O)O)c2)o1)S(C)(=O)=O
InChIInChI=1S/C12H12N2O5S/c1-7(20(2,17)18)10-13-14-11(19-10)8-4-3-5-9(6-8)12(15)16/h3-7H,1-2H3,(H,15,16)
InChIKeyZXTWLGZAYHHHHC-UHFFFAOYSA-N
XLogP1.54
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-pyrimidin-5-yl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 102922684
3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 174723007
3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoic acid
CID 171985684
N-[3-[[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]phenyl]methanesulfonamide
CID 37329728
3-(5-pentyl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 63382298
N-methyl-1-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62162688
[4-[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-1-yl]-phenylmethanone
CID 8597061
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfonylbenzoate
CID 18199257
3-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 80537038
3-[5-(2-methyloxolan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 79763098
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-methoxybenzoate
CID 18196876
3-[2-(3-carboxyphenyl)-1,3-oxazol-5-yl]benzoic acid
CID 57037595

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 3-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid (CID 104522209) is 3-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid is CC(c1nnc(-c2cccc(C(=O)O)c2)o1)S(C)(=O)=O.
What is the InChIKey of 3-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is ZXTWLGZAYHHHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S/c1-7(20(2,17)18)10-13-14-11(19-10)8-4-3-5-9(6-8)12(15)16/h3-7H,1-2H3,(H,15,16).
What are the key properties of 3-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
3-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 296.30 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 104522209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).