1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-7-carboxylic acid

C9H9NO4S — CID 115096119

IUPAC1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)S(=O)(=O)CCN2
InChIInChI=1S/C9H9NO4S/c11-9(12)6-1-2-7-8(5-6)15(13,14)4-3-10-7/h1-2,5,10H,3-4H2,(H,11,12)
InChIKeyHVLSJCFVJZUFMN-UHFFFAOYSA-N
MW227.24 g/mol
LogP0.58
Rot. Bonds1

About 1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-7-carboxylic acid

1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-7-carboxylic acid (PubChem CID 115096119) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is 1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-7-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-7-carboxylic acid
PubChem CID115096119
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)S(=O)(=O)CCN2
InChIInChI=1S/C9H9NO4S/c11-9(12)6-1-2-7-8(5-6)15(13,14)4-3-10-7/h1-2,5,10H,3-4H2,(H,11,12)
InChIKeyHVLSJCFVJZUFMN-UHFFFAOYSA-N
XLogP0.58
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-8-carboxylic acid
CID 115098802
1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid
CID 83824898
7-ethyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84621580
7-(4-tert-butylphenyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 126652824
1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-7-carboxylic acid
CID 83825577
3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
CID 11389961
1,2,3,4-tetrahydroquinoline-6-carboxylic acid;hydrochloride
CID 50988785
1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-6-carboxylic acid
CID 115096257
bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964
4-tert-butyl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
CID 117006556
5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-7-carboxylic acid
CID 83820018
1-(oxomethylidene)-3,4-dihydro-2H-isoquinoline-6-carboxylic acid
CID 176533475

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-7-carboxylic acid?
The IUPAC name of 1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-7-carboxylic acid (CID 115096119) is 1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-7-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-7-carboxylic acid?
The canonical SMILES for 1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-7-carboxylic acid is O=C(O)c1ccc2c(c1)S(=O)(=O)CCN2.
What is the InChIKey of 1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-7-carboxylic acid?
The InChIKey is HVLSJCFVJZUFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S/c11-9(12)6-1-2-7-8(5-6)15(13,14)4-3-10-7/h1-2,5,10H,3-4H2,(H,11,12).
What are the key properties of 1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-7-carboxylic acid?
1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-7-carboxylic acid has a molecular weight of 227.24 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-7-carboxylic acid is sourced from PubChem (CID 115096119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).