5-bromo-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid

C11H7BrFNO4S2 — CID 43323072

IUPAC5-bromo-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(S(=O)(=O)Cc2cscn2)c1F
InChIInChI=1S/C11H7BrFNO4S2/c12-6-1-8(11(15)16)10(13)9(2-6)20(17,18)4-7-3-19-5-14-7/h1-3,5H,4H2,(H,15,16)
InChIKeyBHZVAYURKZBMSO-UHFFFAOYSA-N
MW380.22 g/mol
LogP2.72
Rot. Bonds4

About 5-bromo-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid

5-bromo-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid (PubChem CID 43323072) has the molecular formula C11H7BrFNO4S2 and a molecular weight of 380.22 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid
PubChem CID43323072
Molecular FormulaC11H7BrFNO4S2
Molecular Weight380.22 g/mol
Exact Mass378.90
IUPAC Name5-bromo-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(S(=O)(=O)Cc2cscn2)c1F
InChIInChI=1S/C11H7BrFNO4S2/c12-6-1-8(11(15)16)10(13)9(2-6)20(17,18)4-7-3-19-5-14-7/h1-3,5H,4H2,(H,15,16)
InChIKeyBHZVAYURKZBMSO-UHFFFAOYSA-N
XLogP2.72
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.22
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US10807974, Example 148
CID 130358338
3-[[2-(Aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-bromobenzoic acid;dihydrochloride
CID 138618949
5-Bromo-2-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid
CID 43140586
4-Fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid
CID 43140889
4-Fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid
CID 43140892
2,6-Difluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid
CID 43140927
5-Chloro-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid
CID 43323179
5-Bromo-2-fluoro-3-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 43323216
2-Fluoro-5-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid
CID 43323575
2-Fluoro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid
CID 43323584
2,6-Difluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid
CID 43323694
5-Bromo-2-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]benzoic acid
CID 43323958

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 5-bromo-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid (CID 43323072) is 5-bromo-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 5-bromo-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 5-bromo-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid is O=C(O)c1cc(Br)cc(S(=O)(=O)Cc2cscn2)c1F.
What is the InChIKey of 5-bromo-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid?
The InChIKey is BHZVAYURKZBMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrFNO4S2/c12-6-1-8(11(15)16)10(13)9(2-6)20(17,18)4-7-3-19-5-14-7/h1-3,5H,4H2,(H,15,16).
What are the key properties of 5-bromo-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid?
5-bromo-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid has a molecular weight of 380.22 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 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-4-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 43323072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).