1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazine-2-carboxylic acid

C9H9NO4S — CID 69449084

IUPAC1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazine-2-carboxylic acid
SMILESO=C(O)N1CCc2ccccc2S1(=O)=O
InChIInChI=1S/C9H9NO4S/c11-9(12)10-6-5-7-3-1-2-4-8(7)15(10,13)14/h1-4H,5-6H2,(H,11,12)
InChIKeyAPVKBYIFNLHQAY-UHFFFAOYSA-N
MW227.24 g/mol
LogP0.91
Rot. Bonds

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

1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazine-2-carboxylic acid (PubChem CID 69449084) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is 1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazine-2-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazine-2-carboxylic acid
PubChem CID69449084
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazine-2-carboxylic acid
SMILESO=C(O)N1CCc2ccccc2S1(=O)=O
InChIInChI=1S/C9H9NO4S/c11-9(12)10-6-5-7-3-1-2-4-8(7)15(10,13)14/h1-4H,5-6H2,(H,11,12)
InChIKeyAPVKBYIFNLHQAY-UHFFFAOYSA-N
XLogP0.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 19375487
2-(6-bromohexyl)-3H-1,2-benzothiazole 1,1-dioxide
CID 139725511
spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylic acid
CID 66954084
2-(2-morpholin-4-ylethyl)-3H-1,2-benzothiazole 1,1-dioxide
CID 142740743
carbonic acid;1,2,3,4-tetrahydronaphthalene
CID 175229813
benzoic acid;1,4-dimethylpiperazine
CID 166460840
2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 90953923
9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-11-ol
CID 58194710
1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone
CID 71255143
azepan-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 116656264
methanol;2-methyl-3,4-dihydro-1H-isoquinoline
CID 142001874
methyl acetate;2-methyl-3,4-dihydro-1H-isoquinoline
CID 91290502

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazine-2-carboxylic acid?
The IUPAC name of 1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazine-2-carboxylic acid (CID 69449084) is 1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazine-2-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazine-2-carboxylic acid?
The canonical SMILES for 1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazine-2-carboxylic acid is O=C(O)N1CCc2ccccc2S1(=O)=O.
What is the InChIKey of 1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazine-2-carboxylic acid?
The InChIKey is APVKBYIFNLHQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S/c11-9(12)10-6-5-7-3-1-2-4-8(7)15(10,13)14/h1-4H,5-6H2,(H,11,12).
What are the key properties of 1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazine-2-carboxylic acid?
1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazine-2-carboxylic acid has a molecular weight of 227.24 g/mol, XLogP of 0.91, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazine-2-carboxylic acid is sourced from PubChem (CID 69449084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).