2-(7-fluoro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)acetic acid

C9H7FN2O5S — CID 82093591

IUPAC2-(7-fluoro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)acetic acid
SMILESO=C(O)CN1C(=O)Nc2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C9H7FN2O5S/c10-5-1-2-6-7(3-5)18(16,17)12(4-8(13)14)9(15)11-6/h1-3H,4H2,(H,11,15)(H,13,14)
InChIKeyMCVUTUCPPHCJBP-UHFFFAOYSA-N
MW274.23 g/mol
LogP0.45
Rot. Bonds2

About 2-(7-fluoro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)acetic acid

2-(7-fluoro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)acetic acid (PubChem CID 82093591) has the molecular formula C9H7FN2O5S and a molecular weight of 274.23 g/mol. Its IUPAC name is 2-(7-fluoro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(7-fluoro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)acetic acid
PubChem CID82093591
Molecular FormulaC9H7FN2O5S
Molecular Weight274.23 g/mol
Exact Mass274.01
IUPAC Name2-(7-fluoro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)acetic acid
SMILESO=C(O)CN1C(=O)Nc2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C9H7FN2O5S/c10-5-1-2-6-7(3-5)18(16,17)12(4-8(13)14)9(15)11-6/h1-3H,4H2,(H,11,15)(H,13,14)
InChIKeyMCVUTUCPPHCJBP-UHFFFAOYSA-N
XLogP0.45
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)acetic acid?
The IUPAC name of 2-(7-fluoro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)acetic acid (CID 82093591) is 2-(7-fluoro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)acetic acid.
What is the SMILES notation for 2-(7-fluoro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)acetic acid?
The canonical SMILES for 2-(7-fluoro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)acetic acid is O=C(O)CN1C(=O)Nc2ccc(F)cc2S1(=O)=O.
What is the InChIKey of 2-(7-fluoro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)acetic acid?
The InChIKey is MCVUTUCPPHCJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O5S/c10-5-1-2-6-7(3-5)18(16,17)12(4-8(13)14)9(15)11-6/h1-3H,4H2,(H,11,15)(H,13,14).
What are the key properties of 2-(7-fluoro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)acetic acid?
2-(7-fluoro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)acetic acid has a molecular weight of 274.23 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)acetic acid is sourced from PubChem (CID 82093591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).