2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylic acid

C11H13NO4S — CID 115096554

IUPAC2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylic acid
SMILESCC1(C)CNc2c(C(=O)O)cccc2S1(=O)=O
InChIInChI=1S/C11H13NO4S/c1-11(2)6-12-9-7(10(13)14)4-3-5-8(9)17(11,15)16/h3-5,12H,6H2,1-2H3,(H,13,14)
InChIKeyBBTRAZONZWZCBV-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.36
Rot. Bonds1

About 2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylic acid

2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylic acid (PubChem CID 115096554) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylic acid
PubChem CID115096554
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylic acid
SMILESCC1(C)CNc2c(C(=O)O)cccc2S1(=O)=O
InChIInChI=1S/C11H13NO4S/c1-11(2)6-12-9-7(10(13)14)4-3-5-8(9)17(11,15)16/h3-5,12H,6H2,1-2H3,(H,13,14)
InChIKeyBBTRAZONZWZCBV-UHFFFAOYSA-N
XLogP1.36
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-2,4-dihydro-1H-quinoxaline-5-carboxylic acid
CID 115095893
spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]-6-carboxylic acid
CID 115100054
(3R)-3-methyl-2,3-dihydro-1H-indole-7-carboxylic acid
CID 125041401
3-methyl-2,3-dihydro-1H-indole-7-carboxylic acid
CID 117204169
5-bromospiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclopropane] 1,1-dioxide
CID 115096962
3,3-dimethyl-2-oxo-1,4-dihydroquinoxaline-5-carboxylic acid
CID 112577462
2-oxospiro[1,4-dihydroquinoxaline-3,1'-cyclopropane]-5-carboxylic acid
CID 112577491
4-methyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid
CID 56766062
2-methyl-1,1-dioxo-1-benzothiophene-4-carboxylic acid
CID 117204321
2,2-dioxo-3-propan-2-yl-1,4-dihydro-2λ6,1,3-benzothiadiazine-8-carboxylic acid
CID 67600489
1-ethyl-2,2-dimethyl-3-oxo-4H-quinoxaline-5-carboxylic acid
CID 113332344
4-oxo-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid
CID 113332352

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylic acid?
The IUPAC name of 2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylic acid (CID 115096554) is 2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylic acid is CC1(C)CNc2c(C(=O)O)cccc2S1(=O)=O.
What is the InChIKey of 2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylic acid?
The InChIKey is BBTRAZONZWZCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-11(2)6-12-9-7(10(13)14)4-3-5-8(9)17(11,15)16/h3-5,12H,6H2,1-2H3,(H,13,14).
What are the key properties of 2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylic acid?
2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylic acid has a molecular weight of 255.29 g/mol, XLogP of 1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylic acid is sourced from PubChem (CID 115096554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).