5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid

C11H13NO2S — CID 84624398

IUPAC5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid
SMILESCc1ccc2c(c1C)NCC(C(=O)O)S2
InChIInChI=1S/C11H13NO2S/c1-6-3-4-8-10(7(6)2)12-5-9(15-8)11(13)14/h3-4,9,12H,5H2,1-2H3,(H,13,14)
InChIKeyHUOQAGVOSFNRKY-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.27
Rot. Bonds1

About 5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid

5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid (PubChem CID 84624398) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid.

Molecular Properties

Compound Name5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid
PubChem CID84624398
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid
SMILESCc1ccc2c(c1C)NCC(C(=O)O)S2
InChIInChI=1S/C11H13NO2S/c1-6-3-4-8-10(7(6)2)12-5-9(15-8)11(13)14/h3-4,9,12H,5H2,1-2H3,(H,13,14)
InChIKeyHUOQAGVOSFNRKY-UHFFFAOYSA-N
XLogP2.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid?
The IUPAC name of 5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid (CID 84624398) is 5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid.
What is the SMILES notation for 5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid?
The canonical SMILES for 5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid is Cc1ccc2c(c1C)NCC(C(=O)O)S2.
What is the InChIKey of 5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid?
The InChIKey is HUOQAGVOSFNRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-6-3-4-8-10(7(6)2)12-5-9(15-8)11(13)14/h3-4,9,12H,5H2,1-2H3,(H,13,14).
What are the key properties of 5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid?
5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid has a molecular weight of 223.30 g/mol, XLogP of 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid is sourced from PubChem (CID 84624398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).