2-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid

C11H9BrN2O3S — CID 113371512

IUPAC2-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid
SMILESCc1nc(CSc2ccc(Br)c(C(=O)O)c2)no1
InChIInChI=1S/C11H9BrN2O3S/c1-6-13-10(14-17-6)5-18-7-2-3-9(12)8(4-7)11(15)16/h2-4H,5H2,1H3,(H,15,16)
InChIKeyLEXGHKKZKXNIMH-UHFFFAOYSA-N
MW329.18 g/mol
LogP3.13
Rot. Bonds4

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

2-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid (PubChem CID 113371512) has the molecular formula C11H9BrN2O3S and a molecular weight of 329.18 g/mol. Its IUPAC name is 2-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid
PubChem CID113371512
Molecular FormulaC11H9BrN2O3S
Molecular Weight329.18 g/mol
Exact Mass327.95
IUPAC Name2-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid
SMILESCc1nc(CSc2ccc(Br)c(C(=O)O)c2)no1
InChIInChI=1S/C11H9BrN2O3S/c1-6-13-10(14-17-6)5-18-7-2-3-9(12)8(4-7)11(15)16/h2-4H,5H2,1H3,(H,15,16)
InChIKeyLEXGHKKZKXNIMH-UHFFFAOYSA-N
XLogP3.13
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-2-fluorobenzoic acid
CID 113371669
2-methyl-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoic acid
CID 113371755
2-bromo-5-(2-carboxy-2-methylpropyl)sulfanylbenzoic acid
CID 113371518
2-bromo-5-[(1-ethylpyrazol-4-yl)methylsulfanyl]benzoic acid
CID 113371472
2-bromo-5-(2-ethyl-2-hydroxybutyl)sulfanylbenzoic acid
CID 114491473
1-[4-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoyl]piperazin-1-yl]ethanone
CID 36708662
N-methyl-1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethanamine
CID 64666320
N-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66347855
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-5-sulfamoylbenzoic acid
CID 82913263
2-bromo-5-(2-oxo-2-propan-2-yloxyethyl)sulfanylbenzoic acid
CID 113371497
4-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 79533353
N-(4-bromophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 46530867

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid (CID 113371512) is 2-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid is Cc1nc(CSc2ccc(Br)c(C(=O)O)c2)no1.
What is the InChIKey of 2-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid?
The InChIKey is LEXGHKKZKXNIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3S/c1-6-13-10(14-17-6)5-18-7-2-3-9(12)8(4-7)11(15)16/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 2-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid?
2-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid has a molecular weight of 329.18 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 113371512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).