4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid

C11H10F3NO2S — CID 84642328

IUPAC4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
SMILESCN1CC(C(=O)O)Sc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C11H10F3NO2S/c1-15-5-9(10(16)17)18-8-4-6(11(12,13)14)2-3-7(8)15/h2-4,9H,5H2,1H3,(H,16,17)
InChIKeyHBYTVUZCVCBIEO-UHFFFAOYSA-N
MW277.27 g/mol
LogP2.70
Rot. Bonds1

About 4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid

4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid (PubChem CID 84642328) has the molecular formula C11H10F3NO2S and a molecular weight of 277.27 g/mol. Its IUPAC name is 4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
PubChem CID84642328
Molecular FormulaC11H10F3NO2S
Molecular Weight277.27 g/mol
Exact Mass277.04
IUPAC Name4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
SMILESCN1CC(C(=O)O)Sc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C11H10F3NO2S/c1-15-5-9(10(16)17)18-8-4-6(11(12,13)14)2-3-7(8)15/h2-4,9H,5H2,1H3,(H,16,17)
InChIKeyHBYTVUZCVCBIEO-UHFFFAOYSA-N
XLogP2.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
The IUPAC name of 4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid (CID 84642328) is 4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid.
What is the SMILES notation for 4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
The canonical SMILES for 4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid is CN1CC(C(=O)O)Sc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
The InChIKey is HBYTVUZCVCBIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2S/c1-15-5-9(10(16)17)18-8-4-6(11(12,13)14)2-3-7(8)15/h2-4,9H,5H2,1H3,(H,16,17).
What are the key properties of 4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid has a molecular weight of 277.27 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid is sourced from PubChem (CID 84642328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).