2-bromo-3-fluoro-4-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid

C9H4BrFN2O2S2 — CID 107540886

IUPAC2-bromo-3-fluoro-4-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(Sc2ncns2)c(F)c1Br
InChIInChI=1S/C9H4BrFN2O2S2/c10-6-4(8(14)15)1-2-5(7(6)11)16-9-12-3-13-17-9/h1-3H,(H,14,15)
InChIKeyFFELHMBJHFSOEN-UHFFFAOYSA-N
MW335.18 g/mol
LogP3.29
Rot. Bonds3

About 2-bromo-3-fluoro-4-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid

2-bromo-3-fluoro-4-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid (PubChem CID 107540886) has the molecular formula C9H4BrFN2O2S2 and a molecular weight of 335.18 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid
PubChem CID107540886
Molecular FormulaC9H4BrFN2O2S2
Molecular Weight335.18 g/mol
Exact Mass333.89
IUPAC Name2-bromo-3-fluoro-4-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(Sc2ncns2)c(F)c1Br
InChIInChI=1S/C9H4BrFN2O2S2/c10-6-4(8(14)15)1-2-5(7(6)11)16-9-12-3-13-17-9/h1-3H,(H,14,15)
InChIKeyFFELHMBJHFSOEN-UHFFFAOYSA-N
XLogP3.29
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,2,4-Thiadiazol-5-ylsulfanyl)-5-(trifluoromethyl)benzoic acid
CID 80424920
3,5-Difluoro-4-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid
CID 80425020
3-Fluoro-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid
CID 80425120
3-Fluoro-4-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid
CID 80431004
4-(1,2,4-Thiadiazol-5-ylsulfanyl)-2-(trifluoromethyl)benzoic acid
CID 80431033
2-Fluoro-6-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid
CID 80431085
5-Fluoro-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid
CID 80431139
4-Fluoro-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid
CID 80557107
5-(1,2,4-Thiadiazol-5-ylsulfanyl)-2-(trifluoromethyl)benzoic acid
CID 81545630
2-Fluoro-5-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid
CID 104067288
2-Bromo-3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
CID 107540807
2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 107540808

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid (CID 107540886) is 2-bromo-3-fluoro-4-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid is O=C(O)c1ccc(Sc2ncns2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid?
The InChIKey is FFELHMBJHFSOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrFN2O2S2/c10-6-4(8(14)15)1-2-5(7(6)11)16-9-12-3-13-17-9/h1-3H,(H,14,15).
What are the key properties of 2-bromo-3-fluoro-4-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid?
2-bromo-3-fluoro-4-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid has a molecular weight of 335.18 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid is sourced from PubChem (CID 107540886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).