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

C13H12N2O5S — CID 115336067

IUPAC2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1nc(C2CCS(=O)(=O)C2)no1
InChIInChI=1S/C13H12N2O5S/c16-13(17)10-4-2-1-3-9(10)12-14-11(15-20-12)8-5-6-21(18,19)7-8/h1-4,8H,5-7H2,(H,16,17)
InChIKeyNRDVXSJBFGLXTB-UHFFFAOYSA-N
MW308.31 g/mol
LogP1.34
Rot. Bonds3

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

2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]benzoic acid (PubChem CID 115336067) has the molecular formula C13H12N2O5S and a molecular weight of 308.31 g/mol. Its IUPAC name is 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
PubChem CID115336067
Molecular FormulaC13H12N2O5S
Molecular Weight308.31 g/mol
Exact Mass308.05
IUPAC Name2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1nc(C2CCS(=O)(=O)C2)no1
InChIInChI=1S/C13H12N2O5S/c16-13(17)10-4-2-1-3-9(10)12-14-11(15-20-12)8-5-6-21(18,19)7-8/h1-4,8H,5-7H2,(H,16,17)
InChIKeyNRDVXSJBFGLXTB-UHFFFAOYSA-N
XLogP1.34
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-[2-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
CID 154784814
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 115337494
1-[2-[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenyl]ethanone
CID 97434052
3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115335898
3-chloro-4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115335833
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 115336062
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 115336022
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline
CID 115411915
(1R)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 104902174
4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyphenol
CID 136965642
4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 115335909
2-chloro-5-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115336002

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The IUPAC name of 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]benzoic acid (CID 115336067) is 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]benzoic acid.
What is the SMILES notation for 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The canonical SMILES for 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]benzoic acid is O=C(O)c1ccccc1-c1nc(C2CCS(=O)(=O)C2)no1.
What is the InChIKey of 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The InChIKey is NRDVXSJBFGLXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c16-13(17)10-4-2-1-3-9(10)12-14-11(15-20-12)8-5-6-21(18,19)7-8/h1-4,8H,5-7H2,(H,16,17).
What are the key properties of 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]benzoic acid?
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]benzoic acid has a molecular weight of 308.31 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]benzoic acid is sourced from PubChem (CID 115336067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).