7-bromo-2,2,4-trimethyl-1,4-benzothiazin-3-one

C11H12BrNOS — CID 84615700

IUPAC7-bromo-2,2,4-trimethyl-1,4-benzothiazin-3-one
SMILESCN1C(=O)C(C)(C)Sc2cc(Br)ccc21
InChIInChI=1S/C11H12BrNOS/c1-11(2)10(14)13(3)8-5-4-7(12)6-9(8)15-11/h4-6H,1-3H3
InChIKeyQMLJOFSVINUZAN-UHFFFAOYSA-N
MW286.19 g/mol
LogP3.30
Rot. Bonds

About 7-bromo-2,2,4-trimethyl-1,4-benzothiazin-3-one

7-bromo-2,2,4-trimethyl-1,4-benzothiazin-3-one (PubChem CID 84615700) has the molecular formula C11H12BrNOS and a molecular weight of 286.19 g/mol. Its IUPAC name is 7-bromo-2,2,4-trimethyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-bromo-2,2,4-trimethyl-1,4-benzothiazin-3-one
PubChem CID84615700
Molecular FormulaC11H12BrNOS
Molecular Weight286.19 g/mol
Exact Mass284.98
IUPAC Name7-bromo-2,2,4-trimethyl-1,4-benzothiazin-3-one
SMILESCN1C(=O)C(C)(C)Sc2cc(Br)ccc21
InChIInChI=1S/C11H12BrNOS/c1-11(2)10(14)13(3)8-5-4-7(12)6-9(8)15-11/h4-6H,1-3H3
InChIKeyQMLJOFSVINUZAN-UHFFFAOYSA-N
XLogP3.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-bromo-2,2,4-trimethyl-1,4-benzothiazin-3-one with MolForge

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

Launch Full Analysis

Related Compounds

7-amino-2,2,4-trimethyl-1,4-benzothiazin-3-one
CID 84615499
2,2,4-trimethyl-3-oxo-1,4-benzothiazine-7-carbaldehyde
CID 84616060
2,2-dimethyl-3-oxo-4-propyl-1,4-benzothiazine-7-carbaldehyde
CID 84616055
7-amino-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzothiazin-3-one
CID 84615507
2,2-dimethyl-7-propanoyl-4-propyl-1,4-benzothiazin-3-one
CID 84615413
7-amino-2,2-dimethyl-4-(2-methylpropyl)-1,4-benzothiazin-3-one
CID 84615500
(3R)-5-bromo-3-hydroxy-1-methyl-3-(2-methylprop-2-enyl)indol-2-one
CID 102579901
7-amino-2,2-dimethyl-4-prop-2-ynyl-1,4-benzothiazin-3-one
CID 84615511
3-(azidomethyl)-6-bromo-1,3-dimethylquinoline-2,4-dione
CID 156784787
(3R)-5-bromo-3-hydroxy-1-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 7281230
5-bromo-1-(hydroxymethyl)-3,3-dimethylindol-2-one
CID 58031734
1,3',3'-trimethylspiro[indole-3,2'-oxirane]-2-one
CID 102309588

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2,2,4-trimethyl-1,4-benzothiazin-3-one?
The IUPAC name of 7-bromo-2,2,4-trimethyl-1,4-benzothiazin-3-one (CID 84615700) is 7-bromo-2,2,4-trimethyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-bromo-2,2,4-trimethyl-1,4-benzothiazin-3-one?
The canonical SMILES for 7-bromo-2,2,4-trimethyl-1,4-benzothiazin-3-one is CN1C(=O)C(C)(C)Sc2cc(Br)ccc21.
What is the InChIKey of 7-bromo-2,2,4-trimethyl-1,4-benzothiazin-3-one?
The InChIKey is QMLJOFSVINUZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNOS/c1-11(2)10(14)13(3)8-5-4-7(12)6-9(8)15-11/h4-6H,1-3H3.
What are the key properties of 7-bromo-2,2,4-trimethyl-1,4-benzothiazin-3-one?
7-bromo-2,2,4-trimethyl-1,4-benzothiazin-3-one has a molecular weight of 286.19 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2,2,4-trimethyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 84615700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).