5-bromo-2-fluoro-3-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid

C11H8BrFN2O4S2 — CID 61285836

IUPAC5-bromo-2-fluoro-3-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(S(=O)(=O)NCc2nccs2)c1F
InChIInChI=1S/C11H8BrFN2O4S2/c12-6-3-7(11(16)17)10(13)8(4-6)21(18,19)15-5-9-14-1-2-20-9/h1-4,15H,5H2,(H,16,17)
InChIKeyDXOUGOJQOINLHH-UHFFFAOYSA-N
MW395.23 g/mol
LogP2.22
Rot. Bonds5

About 5-bromo-2-fluoro-3-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid

5-bromo-2-fluoro-3-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid (PubChem CID 61285836) has the molecular formula C11H8BrFN2O4S2 and a molecular weight of 395.23 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-fluoro-3-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid
PubChem CID61285836
Molecular FormulaC11H8BrFN2O4S2
Molecular Weight395.23 g/mol
Exact Mass393.91
IUPAC Name5-bromo-2-fluoro-3-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(S(=O)(=O)NCc2nccs2)c1F
InChIInChI=1S/C11H8BrFN2O4S2/c12-6-3-7(11(16)17)10(13)8(4-6)21(18,19)15-5-9-14-1-2-20-9/h1-4,15H,5H2,(H,16,17)
InChIKeyDXOUGOJQOINLHH-UHFFFAOYSA-N
XLogP2.22
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.23
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-3-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 5-bromo-2-fluoro-3-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid (CID 61285836) is 5-bromo-2-fluoro-3-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 5-bromo-2-fluoro-3-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 5-bromo-2-fluoro-3-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid is O=C(O)c1cc(Br)cc(S(=O)(=O)NCc2nccs2)c1F.
What is the InChIKey of 5-bromo-2-fluoro-3-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid?
The InChIKey is DXOUGOJQOINLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2O4S2/c12-6-3-7(11(16)17)10(13)8(4-6)21(18,19)15-5-9-14-1-2-20-9/h1-4,15H,5H2,(H,16,17).
What are the key properties of 5-bromo-2-fluoro-3-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid?
5-bromo-2-fluoro-3-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid has a molecular weight of 395.23 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-3-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 61285836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).