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

C13H7ClN2O3S — CID 80641650

IUPAC4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2noc(-c3sccc3Cl)n2)cc1
InChIInChI=1S/C13H7ClN2O3S/c14-9-5-6-20-10(9)12-15-11(16-19-12)7-1-3-8(4-2-7)13(17)18/h1-6H,(H,17,18)
InChIKeyHYXAQDAJIYFYBH-UHFFFAOYSA-N
MW306.73 g/mol
LogP3.82
Rot. Bonds3

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

4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 80641650) has the molecular formula C13H7ClN2O3S and a molecular weight of 306.73 g/mol. Its IUPAC name is 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID80641650
Molecular FormulaC13H7ClN2O3S
Molecular Weight306.73 g/mol
Exact Mass305.99
IUPAC Name4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2noc(-c3sccc3Cl)n2)cc1
InChIInChI=1S/C13H7ClN2O3S/c14-9-5-6-20-10(9)12-15-11(16-19-12)7-1-3-8(4-2-7)13(17)18/h1-6H,(H,17,18)
InChIKeyHYXAQDAJIYFYBH-UHFFFAOYSA-N
XLogP3.82
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.73
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 22147847
4-[5-(3-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 81119621
5-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 10132392
4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 24747216
methyl 4-[[2-chloro-5-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butanoate
CID 69104446
3-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11483040
2-chloro-5-fluoro-N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-3-yl]benzamide
CID 53163782
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-3-yl]cyclopropanecarboxamide
CID 53163806
3-[5-(3-ethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 79975059
2-(3-chlorothiophen-2-yl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953780
3-[5-(3-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 81119623
4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 25219299

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 80641650) is 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2noc(-c3sccc3Cl)n2)cc1.
What is the InChIKey of 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is HYXAQDAJIYFYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O3S/c14-9-5-6-20-10(9)12-15-11(16-19-12)7-1-3-8(4-2-7)13(17)18/h1-6H,(H,17,18).
What are the key properties of 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 306.73 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 80641650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).