1,1,4-trioxo-2-prop-2-enyl-3H-1λ6,2-benzothiazine-3-carboxylic acid

C12H11NO5S — CID 70451061

IUPAC1,1,4-trioxo-2-prop-2-enyl-3H-1λ6,2-benzothiazine-3-carboxylic acid
SMILESC=CCN1C(C(=O)O)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C12H11NO5S/c1-2-7-13-10(12(15)16)11(14)8-5-3-4-6-9(8)19(13,17)18/h2-6,10H,1,7H2,(H,15,16)
InChIKeyNGGPQEOMAIEHMJ-UHFFFAOYSA-N
MW281.29 g/mol
LogP0.51
Rot. Bonds3

About 1,1,4-trioxo-2-prop-2-enyl-3H-1λ6,2-benzothiazine-3-carboxylic acid

1,1,4-trioxo-2-prop-2-enyl-3H-1λ6,2-benzothiazine-3-carboxylic acid (PubChem CID 70451061) has the molecular formula C12H11NO5S and a molecular weight of 281.29 g/mol. Its IUPAC name is 1,1,4-trioxo-2-prop-2-enyl-3H-1λ6,2-benzothiazine-3-carboxylic acid.

Molecular Properties

Compound Name1,1,4-trioxo-2-prop-2-enyl-3H-1λ6,2-benzothiazine-3-carboxylic acid
PubChem CID70451061
Molecular FormulaC12H11NO5S
Molecular Weight281.29 g/mol
Exact Mass281.04
IUPAC Name1,1,4-trioxo-2-prop-2-enyl-3H-1λ6,2-benzothiazine-3-carboxylic acid
SMILESC=CCN1C(C(=O)O)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C12H11NO5S/c1-2-7-13-10(12(15)16)11(14)8-5-3-4-6-9(8)19(13,17)18/h2-6,10H,1,7H2,(H,15,16)
InChIKeyNGGPQEOMAIEHMJ-UHFFFAOYSA-N
XLogP0.51
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,4-trioxo-2-prop-2-enyl-3H-1λ6,2-benzothiazine-3-carboxylic acid?
The IUPAC name of 1,1,4-trioxo-2-prop-2-enyl-3H-1λ6,2-benzothiazine-3-carboxylic acid (CID 70451061) is 1,1,4-trioxo-2-prop-2-enyl-3H-1λ6,2-benzothiazine-3-carboxylic acid.
What is the SMILES notation for 1,1,4-trioxo-2-prop-2-enyl-3H-1λ6,2-benzothiazine-3-carboxylic acid?
The canonical SMILES for 1,1,4-trioxo-2-prop-2-enyl-3H-1λ6,2-benzothiazine-3-carboxylic acid is C=CCN1C(C(=O)O)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 1,1,4-trioxo-2-prop-2-enyl-3H-1λ6,2-benzothiazine-3-carboxylic acid?
The InChIKey is NGGPQEOMAIEHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5S/c1-2-7-13-10(12(15)16)11(14)8-5-3-4-6-9(8)19(13,17)18/h2-6,10H,1,7H2,(H,15,16).
What are the key properties of 1,1,4-trioxo-2-prop-2-enyl-3H-1λ6,2-benzothiazine-3-carboxylic acid?
1,1,4-trioxo-2-prop-2-enyl-3H-1λ6,2-benzothiazine-3-carboxylic acid has a molecular weight of 281.29 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trioxo-2-prop-2-enyl-3H-1λ6,2-benzothiazine-3-carboxylic acid is sourced from PubChem (CID 70451061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).