7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid

C14H19NO2S — CID 84639964

IUPAC7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
SMILESCN1CC(C(=O)O)Sc2cc(C(C)(C)C)ccc21
InChIInChI=1S/C14H19NO2S/c1-14(2,3)9-5-6-10-11(7-9)18-12(13(16)17)8-15(10)4/h5-7,12H,8H2,1-4H3,(H,16,17)
InChIKeyQSAKLVQBKRCJFI-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.98
Rot. Bonds1

About 7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid

7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid (PubChem CID 84639964) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid.

Molecular Properties

Compound Name7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
PubChem CID84639964
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
SMILESCN1CC(C(=O)O)Sc2cc(C(C)(C)C)ccc21
InChIInChI=1S/C14H19NO2S/c1-14(2,3)9-5-6-10-11(7-9)18-12(13(16)17)8-15(10)4/h5-7,12H,8H2,1-4H3,(H,16,17)
InChIKeyQSAKLVQBKRCJFI-UHFFFAOYSA-N
XLogP2.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
The IUPAC name of 7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid (CID 84639964) is 7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid.
What is the SMILES notation for 7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
The canonical SMILES for 7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid is CN1CC(C(=O)O)Sc2cc(C(C)(C)C)ccc21.
What is the InChIKey of 7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
The InChIKey is QSAKLVQBKRCJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-14(2,3)9-5-6-10-11(7-9)18-12(13(16)17)8-15(10)4/h5-7,12H,8H2,1-4H3,(H,16,17).
What are the key properties of 7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid has a molecular weight of 265.38 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid is sourced from PubChem (CID 84639964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).