methyl 2,2,4-trioxo-1-prop-2-enyl-2λ6,1-benzothiazine-8-carboxylate

C13H13NO5S — CID 89372936

IUPACmethyl 2,2,4-trioxo-1-prop-2-enyl-2λ6,1-benzothiazine-8-carboxylate
SMILESC=CCN1c2c(cccc2C(=O)OC)C(=O)CS1(=O)=O
InChIInChI=1S/C13H13NO5S/c1-3-7-14-12-9(11(15)8-20(14,17)18)5-4-6-10(12)13(16)19-2/h3-6H,1,7-8H2,2H3
InChIKeyDBZQGBOOZFBWKG-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.99
Rot. Bonds3

About methyl 2,2,4-trioxo-1-prop-2-enyl-2λ6,1-benzothiazine-8-carboxylate

methyl 2,2,4-trioxo-1-prop-2-enyl-2λ6,1-benzothiazine-8-carboxylate (PubChem CID 89372936) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is methyl 2,2,4-trioxo-1-prop-2-enyl-2λ6,1-benzothiazine-8-carboxylate.

Molecular Properties

Compound Namemethyl 2,2,4-trioxo-1-prop-2-enyl-2λ6,1-benzothiazine-8-carboxylate
PubChem CID89372936
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Namemethyl 2,2,4-trioxo-1-prop-2-enyl-2λ6,1-benzothiazine-8-carboxylate
SMILESC=CCN1c2c(cccc2C(=O)OC)C(=O)CS1(=O)=O
InChIInChI=1S/C13H13NO5S/c1-3-7-14-12-9(11(15)8-20(14,17)18)5-4-6-10(12)13(16)19-2/h3-6H,1,7-8H2,2H3
InChIKeyDBZQGBOOZFBWKG-UHFFFAOYSA-N
XLogP0.99
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2,4-trioxo-1-prop-2-enyl-2λ6,1-benzothiazine-8-carboxylate?
The IUPAC name of methyl 2,2,4-trioxo-1-prop-2-enyl-2λ6,1-benzothiazine-8-carboxylate (CID 89372936) is methyl 2,2,4-trioxo-1-prop-2-enyl-2λ6,1-benzothiazine-8-carboxylate.
What is the SMILES notation for methyl 2,2,4-trioxo-1-prop-2-enyl-2λ6,1-benzothiazine-8-carboxylate?
The canonical SMILES for methyl 2,2,4-trioxo-1-prop-2-enyl-2λ6,1-benzothiazine-8-carboxylate is C=CCN1c2c(cccc2C(=O)OC)C(=O)CS1(=O)=O.
What is the InChIKey of methyl 2,2,4-trioxo-1-prop-2-enyl-2λ6,1-benzothiazine-8-carboxylate?
The InChIKey is DBZQGBOOZFBWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-3-7-14-12-9(11(15)8-20(14,17)18)5-4-6-10(12)13(16)19-2/h3-6H,1,7-8H2,2H3.
What are the key properties of methyl 2,2,4-trioxo-1-prop-2-enyl-2λ6,1-benzothiazine-8-carboxylate?
methyl 2,2,4-trioxo-1-prop-2-enyl-2λ6,1-benzothiazine-8-carboxylate has a molecular weight of 295.32 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,4-trioxo-1-prop-2-enyl-2λ6,1-benzothiazine-8-carboxylate is sourced from PubChem (CID 89372936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).