5-bromo-2-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid

C12H9BrFNO4S2 — CID 43140586

IUPAC5-bromo-2-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid
SMILESCc1nc(CS(=O)(=O)c2cc(Br)cc(C(=O)O)c2F)cs1
InChIInChI=1S/C12H9BrFNO4S2/c1-6-15-8(4-20-6)5-21(18,19)10-3-7(13)2-9(11(10)14)12(16)17/h2-4H,5H2,1H3,(H,16,17)
InChIKeyPUHFIFMUJIXNGM-UHFFFAOYSA-N
MW394.24 g/mol
LogP3.03
Rot. Bonds4

About 5-bromo-2-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid

5-bromo-2-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid (PubChem CID 43140586) has the molecular formula C12H9BrFNO4S2 and a molecular weight of 394.24 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid
PubChem CID43140586
Molecular FormulaC12H9BrFNO4S2
Molecular Weight394.24 g/mol
Exact Mass392.91
IUPAC Name5-bromo-2-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid
SMILESCc1nc(CS(=O)(=O)c2cc(Br)cc(C(=O)O)c2F)cs1
InChIInChI=1S/C12H9BrFNO4S2/c1-6-15-8(4-20-6)5-21(18,19)10-3-7(13)2-9(11(10)14)12(16)17/h2-4H,5H2,1H3,(H,16,17)
InChIKeyPUHFIFMUJIXNGM-UHFFFAOYSA-N
XLogP3.03
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 5-bromo-2-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid (CID 43140586) is 5-bromo-2-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 5-bromo-2-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 5-bromo-2-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid is Cc1nc(CS(=O)(=O)c2cc(Br)cc(C(=O)O)c2F)cs1.
What is the InChIKey of 5-bromo-2-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid?
The InChIKey is PUHFIFMUJIXNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO4S2/c1-6-15-8(4-20-6)5-21(18,19)10-3-7(13)2-9(11(10)14)12(16)17/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 5-bromo-2-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid?
5-bromo-2-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid has a molecular weight of 394.24 g/mol, XLogP of 3.03, 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-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 43140586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).