3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-6-carboxylic acid

C11H11NO5S — CID 115096352

IUPAC3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-6-carboxylic acid
SMILESCC1(C)Nc2cc(C(=O)O)ccc2S(=O)(=O)C1=O
InChIInChI=1S/C11H11NO5S/c1-11(2)10(15)18(16,17)8-4-3-6(9(13)14)5-7(8)12-11/h3-5,12H,1-2H3,(H,13,14)
InChIKeyFKTRTZJDNLMNRP-UHFFFAOYSA-N
MW269.28 g/mol
LogP0.89
Rot. Bonds1

About 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-6-carboxylic acid

3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-6-carboxylic acid (PubChem CID 115096352) has the molecular formula C11H11NO5S and a molecular weight of 269.28 g/mol. Its IUPAC name is 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-6-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-6-carboxylic acid
PubChem CID115096352
Molecular FormulaC11H11NO5S
Molecular Weight269.28 g/mol
Exact Mass269.04
IUPAC Name3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-6-carboxylic acid
SMILESCC1(C)Nc2cc(C(=O)O)ccc2S(=O)(=O)C1=O
InChIInChI=1S/C11H11NO5S/c1-11(2)10(15)18(16,17)8-4-3-6(9(13)14)5-7(8)12-11/h3-5,12H,1-2H3,(H,13,14)
InChIKeyFKTRTZJDNLMNRP-UHFFFAOYSA-N
XLogP0.89
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-6-carboxylic acid
CID 115096257
1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-7-carboxylic acid
CID 83825577
1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid
CID 83824898
1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-ide-5-carboxylic acid
CID 153299060
3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-7-carboxylic acid
CID 115096230
2-oxospiro[1,4-dihydroquinoxaline-3,1'-cyclobutane]-6-carboxylic acid
CID 82791107
3-oxospiro[1,4-dihydroquinoxaline-2,1'-cyclobutane]-6-carboxylic acid
CID 81167355
2,2-dimethyl-1,3-dihydroindole-5-carboxylic acid
CID 57324652
methyl 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-5-carboxylate
CID 115095848
1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-7-carboxylic acid
CID 115096119
2,3-dimethyl-1,1,4-trioxo-5H-1λ6-benzothiepine-7-carboxylic acid
CID 158451855
4-methylidene-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylic acid
CID 146719584

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-6-carboxylic acid?
The IUPAC name of 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-6-carboxylic acid (CID 115096352) is 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-6-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-6-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-6-carboxylic acid is CC1(C)Nc2cc(C(=O)O)ccc2S(=O)(=O)C1=O.
What is the InChIKey of 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-6-carboxylic acid?
The InChIKey is FKTRTZJDNLMNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5S/c1-11(2)10(15)18(16,17)8-4-3-6(9(13)14)5-7(8)12-11/h3-5,12H,1-2H3,(H,13,14).
What are the key properties of 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-6-carboxylic acid?
3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-6-carboxylic acid has a molecular weight of 269.28 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-6-carboxylic acid is sourced from PubChem (CID 115096352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).