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

C11H13NO2S — CID 84624391

IUPAC3,5-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid
SMILESCc1cccc2c1NC(C)C(C(=O)O)S2
InChIInChI=1S/C11H13NO2S/c1-6-4-3-5-8-9(6)12-7(2)10(15-8)11(13)14/h3-5,7,10,12H,1-2H3,(H,13,14)
InChIKeyKJZJNMLKRJTHGF-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.35
Rot. Bonds1

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

3,5-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid (PubChem CID 84624391) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 3,5-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid
PubChem CID84624391
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name3,5-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid
SMILESCc1cccc2c1NC(C)C(C(=O)O)S2
InChIInChI=1S/C11H13NO2S/c1-6-4-3-5-8-9(6)12-7(2)10(15-8)11(13)14/h3-5,7,10,12H,1-2H3,(H,13,14)
InChIKeyKJZJNMLKRJTHGF-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxycarbonyl-7-trifluoromethyl-3,4-dihydro-2H-[1,4]benzothiazine
CID 22735305
2-(2-Oxo-3,4-dihydro-1,4-benzothiazin-3-yl)acetic acid
CID 4068012
ethyl 3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
CID 12371657
7-fluoro-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid
CID 84621775
5-fluoro-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid
CID 84621777
6-fluoro-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid
CID 84621779
7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid
CID 84625259
2-(7-fluoro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid
CID 84625260
5-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid
CID 84625264
2-(5-fluoro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid
CID 84625265
6-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid
CID 84625269
2-(6-fluoro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid
CID 84625270

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid (CID 84624391) is 3,5-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid is Cc1cccc2c1NC(C)C(C(=O)O)S2.
What is the InChIKey of 3,5-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid?
The InChIKey is KJZJNMLKRJTHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-6-4-3-5-8-9(6)12-7(2)10(15-8)11(13)14/h3-5,7,10,12H,1-2H3,(H,13,14).
What are the key properties of 3,5-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid?
3,5-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid has a molecular weight of 223.30 g/mol, XLogP of 2.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid is sourced from PubChem (CID 84624391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).