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

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Related Compounds

5-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
CID 84639980
2-(7-tert-butyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid
CID 84642609
2-(7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)ethanamine
CID 84639610
7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid
CID 84634361
7-(2-hydroxypropan-2-yl)-2,4-dimethyl-1,4-benzothiazin-3-one
CID 116994693
2,2-bis(4-tert-butylphenyl)-2-hydroxyacetic acid
CID 23377158
1,3-dimethyl-2,3-dihydroindole-5-carboxylic acid
CID 20744133
1-[3-(3-tert-butylphenyl)phenyl]azetidine-3-carboxylic acid
CID 118325076
1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid
CID 82625986
3-tert-butyl-10-phenylphenothiazine
CID 134252291
1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(dimethylamino)propan-1-one
CID 58525168
3-methyl-3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)butanoic acid
CID 79829837

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).