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

C12H7N3O3S — CID 63024100

IUPAC3-[5-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2noc(-c3cscn3)n2)c1
InChIInChI=1S/C12H7N3O3S/c16-12(17)8-3-1-2-7(4-8)10-14-11(18-15-10)9-5-19-6-13-9/h1-6H,(H,16,17)
InChIKeyOHGRHGCURWQAPW-UHFFFAOYSA-N
MW273.27 g/mol
LogP2.56
Rot. Bonds3

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

3-[5-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 63024100) has the molecular formula C12H7N3O3S and a molecular weight of 273.27 g/mol. Its IUPAC name is 3-[5-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID63024100
Molecular FormulaC12H7N3O3S
Molecular Weight273.27 g/mol
Exact Mass273.02
IUPAC Name3-[5-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2noc(-c3cscn3)n2)c1
InChIInChI=1S/C12H7N3O3S/c16-12(17)8-3-1-2-7(4-8)10-14-11(18-15-10)9-5-19-6-13-9/h1-6H,(H,16,17)
InChIKeyOHGRHGCURWQAPW-UHFFFAOYSA-N
XLogP2.56
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 3-[5-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 63024100) is 3-[5-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 3-[5-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is O=C(O)c1cccc(-c2noc(-c3cscn3)n2)c1.
What is the InChIKey of 3-[5-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is OHGRHGCURWQAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O3S/c16-12(17)8-3-1-2-7(4-8)10-14-11(18-15-10)9-5-19-6-13-9/h1-6H,(H,16,17).
What are the key properties of 3-[5-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
3-[5-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 273.27 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 63024100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).