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

C13H17NO2S — CID 84634361

IUPAC7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid
SMILESCC(C)(C)c1ccc2c(c1)SCC(C(=O)O)N2
InChIInChI=1S/C13H17NO2S/c1-13(2,3)8-4-5-9-11(6-8)17-7-10(14-9)12(15)16/h4-6,10,14H,7H2,1-3H3,(H,15,16)
InChIKeyJDWCJBVPWYGFCC-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.95
Rot. Bonds1

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

7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid (PubChem CID 84634361) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid.

Molecular Properties

Compound Name7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid
PubChem CID84634361
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid
SMILESCC(C)(C)c1ccc2c(c1)SCC(C(=O)O)N2
InChIInChI=1S/C13H17NO2S/c1-13(2,3)8-4-5-9-11(6-8)17-7-10(14-9)12(15)16/h4-6,10,14H,7H2,1-3H3,(H,15,16)
InChIKeyJDWCJBVPWYGFCC-UHFFFAOYSA-N
XLogP2.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid?
The IUPAC name of 7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid (CID 84634361) is 7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid.
What is the SMILES notation for 7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid?
The canonical SMILES for 7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid is CC(C)(C)c1ccc2c(c1)SCC(C(=O)O)N2.
What is the InChIKey of 7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid?
The InChIKey is JDWCJBVPWYGFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-13(2,3)8-4-5-9-11(6-8)17-7-10(14-9)12(15)16/h4-6,10,14H,7H2,1-3H3,(H,15,16).
What are the key properties of 7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid?
7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid has a molecular weight of 251.35 g/mol, XLogP of 2.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid is sourced from PubChem (CID 84634361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).