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

C14H19NO2S — CID 84639980

IUPAC5-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
SMILESCN1CC(C(=O)O)Sc2cccc(C(C)(C)C)c21
InChIInChI=1S/C14H19NO2S/c1-14(2,3)9-6-5-7-10-12(9)15(4)8-11(18-10)13(16)17/h5-7,11H,8H2,1-4H3,(H,16,17)
InChIKeySCKKFAUSUKFKTN-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.98
Rot. Bonds1

About 5-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid

5-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid (PubChem CID 84639980) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 5-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
PubChem CID84639980
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name5-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
SMILESCN1CC(C(=O)O)Sc2cccc(C(C)(C)C)c21
InChIInChI=1S/C14H19NO2S/c1-14(2,3)9-6-5-7-10-12(9)15(4)8-11(18-10)13(16)17/h5-7,11H,8H2,1-4H3,(H,16,17)
InChIKeySCKKFAUSUKFKTN-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

4,5-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
CID 84624389
7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
CID 84639964
5-tert-butyl-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine
CID 84628245
4,4-dimethyl-2,3-dihydrothiochromene-2-carboxylic acid
CID 165485156
3-(5-chloro-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid
CID 84641687
bis(2,6-ditert-butylphenyl)methanone
CID 154326644
2-(5-tert-butyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine
CID 84633958
4-tert-butyl-2,3-dihydro-1H-indole-2-carboxylic acid
CID 84786777
4,5-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 84620861
2-(2,5-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid
CID 84628879
2-(5-tert-butyl-2,3-dihydro-1,4-benzothiazin-4-yl)-N-methylethanamine
CID 84639627
3-methyl-3-[2-(1-methylazetidin-3-yl)phenyl]butanoic acid
CID 117370965

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
The IUPAC name of 5-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid (CID 84639980) is 5-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
The canonical SMILES for 5-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid is CN1CC(C(=O)O)Sc2cccc(C(C)(C)C)c21.
What is the InChIKey of 5-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
The InChIKey is SCKKFAUSUKFKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-14(2,3)9-6-5-7-10-12(9)15(4)8-11(18-10)13(16)17/h5-7,11H,8H2,1-4H3,(H,16,17).
What are the key properties of 5-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
5-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 5-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid is sourced from PubChem (CID 84639980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).