5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylic acid

C13H14N2O4S — CID 2400422

IUPAC5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12
InChIInChI=1S/C13H14N2O4S/c16-13(17)9-5-6-10-11(8-9)20(18,19)14-12-4-2-1-3-7-15(10)12/h5-6,8H,1-4,7H2,(H,16,17)
InChIKeyLXTCNNVZBLXVHR-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.87
Rot. Bonds1

About 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylic acid

5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylic acid (PubChem CID 2400422) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylic acid
PubChem CID2400422
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12
InChIInChI=1S/C13H14N2O4S/c16-13(17)9-5-6-10-11(8-9)20(18,19)14-12-4-2-1-3-7-15(10)12/h5-6,8H,1-4,7H2,(H,16,17)
InChIKeyLXTCNNVZBLXVHR-UHFFFAOYSA-N
XLogP1.87
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylic acid?
The IUPAC name of 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylic acid (CID 2400422) is 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylic acid.
What is the SMILES notation for 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylic acid?
The canonical SMILES for 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylic acid is O=C(O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12.
What is the InChIKey of 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylic acid?
The InChIKey is LXTCNNVZBLXVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c16-13(17)9-5-6-10-11(8-9)20(18,19)14-12-4-2-1-3-7-15(10)12/h5-6,8H,1-4,7H2,(H,16,17).
What are the key properties of 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylic acid?
5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylic acid is sourced from PubChem (CID 2400422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).