2-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid

C11H9BrN2O4S — CID 106951269

IUPAC2-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESCOc1ccc(-c2noc(SCC(=O)O)n2)cc1Br
InChIInChI=1S/C11H9BrN2O4S/c1-17-8-3-2-6(4-7(8)12)10-13-11(18-14-10)19-5-9(15)16/h2-4H,5H2,1H3,(H,15,16)
InChIKeyOUDUVUDIFVOVKU-UHFFFAOYSA-N
MW345.17 g/mol
LogP2.68
Rot. Bonds5

About 2-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid

2-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (PubChem CID 106951269) has the molecular formula C11H9BrN2O4S and a molecular weight of 345.17 g/mol. Its IUPAC name is 2-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
PubChem CID106951269
Molecular FormulaC11H9BrN2O4S
Molecular Weight345.17 g/mol
Exact Mass343.95
IUPAC Name2-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESCOc1ccc(-c2noc(SCC(=O)O)n2)cc1Br
InChIInChI=1S/C11H9BrN2O4S/c1-17-8-3-2-6(4-7(8)12)10-13-11(18-14-10)19-5-9(15)16/h2-4H,5H2,1H3,(H,15,16)
InChIKeyOUDUVUDIFVOVKU-UHFFFAOYSA-N
XLogP2.68
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 21403822
2-[[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 114331132
2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 106819882
3-amino-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837454
2-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 62957229
3-(3-bromo-4-methoxyphenyl)-5-(methoxymethyl)-1,2,4-oxadiazole
CID 2040223
2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)sulfanyl]acetic acid
CID 62955994
1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 106950862
(1S)-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145202
N-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 106950694
[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 3-bromo-4-methoxybenzoate
CID 9380473
4-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 106950836

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (CID 106951269) is 2-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is COc1ccc(-c2noc(SCC(=O)O)n2)cc1Br.
What is the InChIKey of 2-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is OUDUVUDIFVOVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O4S/c1-17-8-3-2-6(4-7(8)12)10-13-11(18-14-10)19-5-9(15)16/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 2-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
2-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 345.17 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 106951269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).