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

C14H10N2O3S — CID 79807411

IUPAC3-[5-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCc1cscc1-c1nc(-c2cccc(C(=O)O)c2)no1
InChIInChI=1S/C14H10N2O3S/c1-8-6-20-7-11(8)13-15-12(16-19-13)9-3-2-4-10(5-9)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyCFPRTUDSWOJAIB-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.47
Rot. Bonds3

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

3-[5-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 79807411) has the molecular formula C14H10N2O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is 3-[5-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID79807411
Molecular FormulaC14H10N2O3S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Name3-[5-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCc1cscc1-c1nc(-c2cccc(C(=O)O)c2)no1
InChIInChI=1S/C14H10N2O3S/c1-8-6-20-7-11(8)13-15-12(16-19-13)9-3-2-4-10(5-9)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyCFPRTUDSWOJAIB-UHFFFAOYSA-N
XLogP3.47
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 159299001
3-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11483040
3-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 11357624
3-[5-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 63024100
5-(4-methylthiophen-3-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 79807517
N-[4-[5-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 100689196
3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 11471260
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-(3-ethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 79975059
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 91884623
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 44621438

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 3-[5-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 79807411) is 3-[5-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 3-[5-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is Cc1cscc1-c1nc(-c2cccc(C(=O)O)c2)no1.
What is the InChIKey of 3-[5-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is CFPRTUDSWOJAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S/c1-8-6-20-7-11(8)13-15-12(16-19-13)9-3-2-4-10(5-9)14(17)18/h2-7H,1H3,(H,17,18).
What are the key properties of 3-[5-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
3-[5-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 286.31 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 79807411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).