7-bromo-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one

C11H10BrNO2S — CID 84615755

IUPAC7-bromo-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one
SMILESC=CCN1C(=O)CS(=O)c2cc(Br)ccc21
InChIInChI=1S/C11H10BrNO2S/c1-2-5-13-9-4-3-8(12)6-10(9)16(15)7-11(13)14/h2-4,6H,1,5,7H2
InChIKeyCZARPUPYFIUQHH-UHFFFAOYSA-N
MW300.18 g/mol
LogP2.09
Rot. Bonds2

About 7-bromo-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one

7-bromo-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one (PubChem CID 84615755) has the molecular formula C11H10BrNO2S and a molecular weight of 300.18 g/mol. Its IUPAC name is 7-bromo-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-bromo-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one
PubChem CID84615755
Molecular FormulaC11H10BrNO2S
Molecular Weight300.18 g/mol
Exact Mass298.96
IUPAC Name7-bromo-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one
SMILESC=CCN1C(=O)CS(=O)c2cc(Br)ccc21
InChIInChI=1S/C11H10BrNO2S/c1-2-5-13-9-4-3-8(12)6-10(9)16(15)7-11(13)14/h2-4,6H,1,5,7H2
InChIKeyCZARPUPYFIUQHH-UHFFFAOYSA-N
XLogP2.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-bromo-1-oxo-4-prop-2-enyl-1λ4,4-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-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one?
The IUPAC name of 7-bromo-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one (CID 84615755) is 7-bromo-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one.
What is the SMILES notation for 7-bromo-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one?
The canonical SMILES for 7-bromo-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one is C=CCN1C(=O)CS(=O)c2cc(Br)ccc21.
What is the InChIKey of 7-bromo-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one?
The InChIKey is CZARPUPYFIUQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2S/c1-2-5-13-9-4-3-8(12)6-10(9)16(15)7-11(13)14/h2-4,6H,1,5,7H2.
What are the key properties of 7-bromo-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one?
7-bromo-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one has a molecular weight of 300.18 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one is sourced from PubChem (CID 84615755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).