5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid

C9H8BrNO4S — CID 84644837

IUPAC5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)c2cccc(Br)c2N1
InChIInChI=1S/C9H8BrNO4S/c10-5-2-1-3-7-8(5)11-6(9(12)13)4-16(7,14)15/h1-3,6,11H,4H2,(H,12,13)
InChIKeyWRULGKCUPKNTGB-UHFFFAOYSA-N
MW306.14 g/mol
LogP1.10
Rot. Bonds1

About 5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid

5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid (PubChem CID 84644837) has the molecular formula C9H8BrNO4S and a molecular weight of 306.14 g/mol. Its IUPAC name is 5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid
PubChem CID84644837
Molecular FormulaC9H8BrNO4S
Molecular Weight306.14 g/mol
Exact Mass304.94
IUPAC Name5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)c2cccc(Br)c2N1
InChIInChI=1S/C9H8BrNO4S/c10-5-2-1-3-7-8(5)11-6(9(12)13)4-16(7,14)15/h1-3,6,11H,4H2,(H,12,13)
InChIKeyWRULGKCUPKNTGB-UHFFFAOYSA-N
XLogP1.10
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid?
The IUPAC name of 5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid (CID 84644837) is 5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid?
The canonical SMILES for 5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid is O=C(O)C1CS(=O)(=O)c2cccc(Br)c2N1.
What is the InChIKey of 5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid?
The InChIKey is WRULGKCUPKNTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO4S/c10-5-2-1-3-7-8(5)11-6(9(12)13)4-16(7,14)15/h1-3,6,11H,4H2,(H,12,13).
What are the key properties of 5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid?
5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid has a molecular weight of 306.14 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid is sourced from PubChem (CID 84644837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).