3-(5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid

C11H12BrNO4S — CID 84646458

IUPAC3-(5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid
SMILESO=C(O)CCC1CS(=O)(=O)c2cccc(Br)c2N1
InChIInChI=1S/C11H12BrNO4S/c12-8-2-1-3-9-11(8)13-7(4-5-10(14)15)6-18(9,16)17/h1-3,7,13H,4-6H2,(H,14,15)
InChIKeyGUEZGGNQJSWNGA-UHFFFAOYSA-N
MW334.19 g/mol
LogP1.88
Rot. Bonds3

About 3-(5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid

3-(5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid (PubChem CID 84646458) has the molecular formula C11H12BrNO4S and a molecular weight of 334.19 g/mol. Its IUPAC name is 3-(5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid
PubChem CID84646458
Molecular FormulaC11H12BrNO4S
Molecular Weight334.19 g/mol
Exact Mass332.97
IUPAC Name3-(5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid
SMILESO=C(O)CCC1CS(=O)(=O)c2cccc(Br)c2N1
InChIInChI=1S/C11H12BrNO4S/c12-8-2-1-3-9-11(8)13-7(4-5-10(14)15)6-18(9,16)17/h1-3,7,13H,4-6H2,(H,14,15)
InChIKeyGUEZGGNQJSWNGA-UHFFFAOYSA-N
XLogP1.88
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid?
The IUPAC name of 3-(5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid (CID 84646458) is 3-(5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid.
What is the SMILES notation for 3-(5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid?
The canonical SMILES for 3-(5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid is O=C(O)CCC1CS(=O)(=O)c2cccc(Br)c2N1.
What is the InChIKey of 3-(5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid?
The InChIKey is GUEZGGNQJSWNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4S/c12-8-2-1-3-9-11(8)13-7(4-5-10(14)15)6-18(9,16)17/h1-3,7,13H,4-6H2,(H,14,15).
What are the key properties of 3-(5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid?
3-(5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid has a molecular weight of 334.19 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid is sourced from PubChem (CID 84646458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).