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

C10H5BrFNO3S — CID 107540893

IUPAC2-bromo-3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(Sc2ncco2)c(F)c1Br
InChIInChI=1S/C10H5BrFNO3S/c11-7-5(9(14)15)1-2-6(8(7)12)17-10-13-3-4-16-10/h1-4H,(H,14,15)
InChIKeyLZTIXZQJFKAYQD-UHFFFAOYSA-N
MW318.12 g/mol
LogP3.43
Rot. Bonds3

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

2-bromo-3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid (PubChem CID 107540893) has the molecular formula C10H5BrFNO3S and a molecular weight of 318.12 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
PubChem CID107540893
Molecular FormulaC10H5BrFNO3S
Molecular Weight318.12 g/mol
Exact Mass316.92
IUPAC Name2-bromo-3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(Sc2ncco2)c(F)c1Br
InChIInChI=1S/C10H5BrFNO3S/c11-7-5(9(14)15)1-2-6(8(7)12)17-10-13-3-4-16-10/h1-4H,(H,14,15)
InChIKeyLZTIXZQJFKAYQD-UHFFFAOYSA-N
XLogP3.43
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.12
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid
CID 107540869
2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 107540808
5-bromo-2-(1,3-oxazol-2-ylsulfanyl)pyridine-3-carboxylic acid
CID 106921120
3-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921121
2-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 107119917
2-(1,3-oxazol-2-ylsulfanylmethyl)furan-3-carboxylic acid
CID 106920681
2-bromo-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid
CID 107540891
2-bromo-4-butylsulfanyl-3-fluorobenzoic acid
CID 107540838
5-fluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 106926129
2-bromo-3-fluoro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 107540835
3-amino-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106924122
2-bromo-3,4-difluorobenzoic acid
CID 22621204

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid (CID 107540893) is 2-bromo-3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid is O=C(O)c1ccc(Sc2ncco2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid?
The InChIKey is LZTIXZQJFKAYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrFNO3S/c11-7-5(9(14)15)1-2-6(8(7)12)17-10-13-3-4-16-10/h1-4H,(H,14,15).
What are the key properties of 2-bromo-3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid?
2-bromo-3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid has a molecular weight of 318.12 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid is sourced from PubChem (CID 107540893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).