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

C9H7NO5S — CID 115096257

IUPAC1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NCC(=O)S2(=O)=O
InChIInChI=1S/C9H7NO5S/c11-8-4-10-6-3-5(9(12)13)1-2-7(6)16(8,14)15/h1-3,10H,4H2,(H,12,13)
InChIKeyFJBKSRJGBHAFBC-UHFFFAOYSA-N
MW241.22 g/mol
LogP0.11
Rot. Bonds1

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

1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-6-carboxylic acid (PubChem CID 115096257) has the molecular formula C9H7NO5S and a molecular weight of 241.22 g/mol. Its IUPAC name is 1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-6-carboxylic acid.

Molecular Properties

Compound Name1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-6-carboxylic acid
PubChem CID115096257
Molecular FormulaC9H7NO5S
Molecular Weight241.22 g/mol
Exact Mass241.00
IUPAC Name1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NCC(=O)S2(=O)=O
InChIInChI=1S/C9H7NO5S/c11-8-4-10-6-3-5(9(12)13)1-2-7(6)16(8,14)15/h1-3,10H,4H2,(H,12,13)
InChIKeyFJBKSRJGBHAFBC-UHFFFAOYSA-N
XLogP0.11
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 50.11
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

3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-6-carboxylic acid
CID 115096352
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-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-7-carboxylic acid
CID 115096119
3,9-dioxo-5,7-dithia-2,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid
CID 135130797
1,1,3-trioxo-1-benzothiophene-5-carboxylic acid
CID 58443115
1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-8-carboxylic acid
CID 115098802
2,3-dihydro-1H-indazole-6-carboxylic acid
CID 91294144
1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-ide-5-carboxylic acid
CID 153299060
2,3-dimethyl-1,1,4-trioxo-5H-1λ6-benzothiepine-7-carboxylic acid
CID 158451855
3-oxo-2,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 135742200
2-oxospiro[1,4-dihydroquinoxaline-3,1'-cyclobutane]-6-carboxylic acid
CID 82791107

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-6-carboxylic acid?
The IUPAC name of 1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-6-carboxylic acid (CID 115096257) is 1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-6-carboxylic acid.
What is the SMILES notation for 1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-6-carboxylic acid?
The canonical SMILES for 1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-6-carboxylic acid is O=C(O)c1ccc2c(c1)NCC(=O)S2(=O)=O.
What is the InChIKey of 1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-6-carboxylic acid?
The InChIKey is FJBKSRJGBHAFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO5S/c11-8-4-10-6-3-5(9(12)13)1-2-7(6)16(8,14)15/h1-3,10H,4H2,(H,12,13).
What are the key properties of 1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-6-carboxylic acid?
1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-6-carboxylic acid has a molecular weight of 241.22 g/mol, XLogP of 0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-6-carboxylic acid is sourced from PubChem (CID 115096257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).