7-bromo-4-propan-2-yl-1,4-benzothiazin-3-one

C11H12BrNOS — CID 84615707

IUPAC7-bromo-4-propan-2-yl-1,4-benzothiazin-3-one
SMILESCC(C)N1C(=O)CSc2cc(Br)ccc21
InChIInChI=1S/C11H12BrNOS/c1-7(2)13-9-4-3-8(12)5-10(9)15-6-11(13)14/h3-5,7H,6H2,1-2H3
InChIKeyYNQGPDAIEPFPCZ-UHFFFAOYSA-N
MW286.19 g/mol
LogP3.30
Rot. Bonds1

About 7-bromo-4-propan-2-yl-1,4-benzothiazin-3-one

7-bromo-4-propan-2-yl-1,4-benzothiazin-3-one (PubChem CID 84615707) has the molecular formula C11H12BrNOS and a molecular weight of 286.19 g/mol. Its IUPAC name is 7-bromo-4-propan-2-yl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-bromo-4-propan-2-yl-1,4-benzothiazin-3-one
PubChem CID84615707
Molecular FormulaC11H12BrNOS
Molecular Weight286.19 g/mol
Exact Mass284.98
IUPAC Name7-bromo-4-propan-2-yl-1,4-benzothiazin-3-one
SMILESCC(C)N1C(=O)CSc2cc(Br)ccc21
InChIInChI=1S/C11H12BrNOS/c1-7(2)13-9-4-3-8(12)5-10(9)15-6-11(13)14/h3-5,7H,6H2,1-2H3
InChIKeyYNQGPDAIEPFPCZ-UHFFFAOYSA-N
XLogP3.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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-4-propan-2-yl-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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-propan-2-yl-1,4-benzothiazin-3-one?
The IUPAC name of 7-bromo-4-propan-2-yl-1,4-benzothiazin-3-one (CID 84615707) is 7-bromo-4-propan-2-yl-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-bromo-4-propan-2-yl-1,4-benzothiazin-3-one?
The canonical SMILES for 7-bromo-4-propan-2-yl-1,4-benzothiazin-3-one is CC(C)N1C(=O)CSc2cc(Br)ccc21.
What is the InChIKey of 7-bromo-4-propan-2-yl-1,4-benzothiazin-3-one?
The InChIKey is YNQGPDAIEPFPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNOS/c1-7(2)13-9-4-3-8(12)5-10(9)15-6-11(13)14/h3-5,7H,6H2,1-2H3.
What are the key properties of 7-bromo-4-propan-2-yl-1,4-benzothiazin-3-one?
7-bromo-4-propan-2-yl-1,4-benzothiazin-3-one has a molecular weight of 286.19 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-propan-2-yl-1,4-benzothiazin-3-one is sourced from PubChem (CID 84615707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).