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

C14H14N2O3S — CID 81452965

IUPAC3-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCC1(c2nc(-c3cccc(C(=O)O)c3)no2)CCCS1
InChIInChI=1S/C14H14N2O3S/c1-14(6-3-7-20-14)13-15-11(16-19-13)9-4-2-5-10(8-9)12(17)18/h2,4-5,8H,3,6-7H2,1H3,(H,17,18)
InChIKeyAWMUPIMTJPTSJC-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.18
Rot. Bonds3

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

3-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 81452965) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID81452965
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name3-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCC1(c2nc(-c3cccc(C(=O)O)c3)no2)CCCS1
InChIInChI=1S/C14H14N2O3S/c1-14(6-3-7-20-14)13-15-11(16-19-13)9-4-2-5-10(8-9)12(17)18/h2,4-5,8H,3,6-7H2,1H3,(H,17,18)
InChIKeyAWMUPIMTJPTSJC-UHFFFAOYSA-N
XLogP3.18
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 81450758
5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 81450171
methyl 3-[5-(1-hydroxycyclopentyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 91650435
3-[5-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 79807411
3-[5-(3-ethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 79975059
3-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 11357624
3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 11471260
3-[5-(1-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]phenol
CID 104986062
3-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11483040
3-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11818444
3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11414183
3-[5-[(2E)-2,5-dimethylhexa-2,4-dienyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethene
CID 143556815

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 3-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 81452965) is 3-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 3-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is CC1(c2nc(-c3cccc(C(=O)O)c3)no2)CCCS1.
What is the InChIKey of 3-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is AWMUPIMTJPTSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-14(6-3-7-20-14)13-15-11(16-19-13)9-4-2-5-10(8-9)12(17)18/h2,4-5,8H,3,6-7H2,1H3,(H,17,18).
What are the key properties of 3-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
3-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 290.34 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 81452965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).