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

C10H7BrN2O2S2 — CID 82802855

IUPAC3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid
SMILESCc1nsc(Sc2ccc(C(=O)O)cc2Br)n1
InChIInChI=1S/C10H7BrN2O2S2/c1-5-12-10(17-13-5)16-8-3-2-6(9(14)15)4-7(8)11/h2-4H,1H3,(H,14,15)
InChIKeyXFIGIQSFRHLHBY-UHFFFAOYSA-N
MW331.22 g/mol
LogP3.46
Rot. Bonds3

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

3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid (PubChem CID 82802855) has the molecular formula C10H7BrN2O2S2 and a molecular weight of 331.22 g/mol. Its IUPAC name is 3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid
PubChem CID82802855
Molecular FormulaC10H7BrN2O2S2
Molecular Weight331.22 g/mol
Exact Mass329.91
IUPAC Name3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid
SMILESCc1nsc(Sc2ccc(C(=O)O)cc2Br)n1
InChIInChI=1S/C10H7BrN2O2S2/c1-5-12-10(17-13-5)16-8-3-2-6(9(14)15)4-7(8)11/h2-4H,1H3,(H,14,15)
InChIKeyXFIGIQSFRHLHBY-UHFFFAOYSA-N
XLogP3.46
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzonitrile
CID 114905045
4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid
CID 82800722
3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid
CID 65268301
3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 82802960
3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoic acid
CID 102670346
3-bromo-4-(3,4-dichlorophenyl)sulfanylbenzoic acid
CID 82802076
3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrobenzoic acid
CID 113332130
3-bromo-4-(3-methylbutan-2-ylsulfanyl)benzoic acid
CID 107757940
3-bromo-4-pyrazin-2-ylsulfanylbenzoic acid
CID 82802851
6-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
CID 81439089
2-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 115511373
3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid
CID 65271954

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid (CID 82802855) is 3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid is Cc1nsc(Sc2ccc(C(=O)O)cc2Br)n1.
What is the InChIKey of 3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid?
The InChIKey is XFIGIQSFRHLHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O2S2/c1-5-12-10(17-13-5)16-8-3-2-6(9(14)15)4-7(8)11/h2-4H,1H3,(H,14,15).
What are the key properties of 3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid?
3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid has a molecular weight of 331.22 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 82802855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).