7-bromo-6-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one

C8H5BrFNO3S — CID 105356994

IUPAC7-bromo-6-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
SMILESO=C1CS(=O)(=O)c2cc(Br)c(F)cc2N1
InChIInChI=1S/C8H5BrFNO3S/c9-4-1-7-6(2-5(4)10)11-8(12)3-15(7,13)14/h1-2H,3H2,(H,11,12)
InChIKeyVYGNBTHABIIUIZ-UHFFFAOYSA-N
MW294.10 g/mol
LogP1.31
Rot. Bonds

About 7-bromo-6-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one

7-bromo-6-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one (PubChem CID 105356994) has the molecular formula C8H5BrFNO3S and a molecular weight of 294.10 g/mol. Its IUPAC name is 7-bromo-6-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-bromo-6-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
PubChem CID105356994
Molecular FormulaC8H5BrFNO3S
Molecular Weight294.10 g/mol
Exact Mass292.92
IUPAC Name7-bromo-6-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
SMILESO=C1CS(=O)(=O)c2cc(Br)c(F)cc2N1
InChIInChI=1S/C8H5BrFNO3S/c9-4-1-7-6(2-5(4)10)11-8(12)3-15(7,13)14/h1-2H,3H2,(H,11,12)
InChIKeyVYGNBTHABIIUIZ-UHFFFAOYSA-N
XLogP1.31
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.10
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-bromo-6-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one with MolForge

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Related Compounds

8-bromo-7-fluoro-3-methyl-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 105357403
6-bromo-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 43457689
7-bromo-8-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 79290408
6-bromo-7-fluoro-4-methyl-1,3-dihydroquinoxalin-2-one
CID 82380299
1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid
CID 83824898
6-(methylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 59150138
6-methylsulfinyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 21209713
8-bromo-7-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 139310481
7-bromo-6-fluoro-4-propyl-1,3-dihydroquinoxalin-2-one
CID 79296582
7-bromo-8-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
CID 104523606
2-bromo-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)thiophene-3-carboxamide
CID 154848375
2,3,3,3-tetrafluoro-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)propanamide
CID 138056946

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The IUPAC name of 7-bromo-6-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one (CID 105356994) is 7-bromo-6-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one.
What is the SMILES notation for 7-bromo-6-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The canonical SMILES for 7-bromo-6-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one is O=C1CS(=O)(=O)c2cc(Br)c(F)cc2N1.
What is the InChIKey of 7-bromo-6-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The InChIKey is VYGNBTHABIIUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNO3S/c9-4-1-7-6(2-5(4)10)11-8(12)3-15(7,13)14/h1-2H,3H2,(H,11,12).
What are the key properties of 7-bromo-6-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
7-bromo-6-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one has a molecular weight of 294.10 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one is sourced from PubChem (CID 105356994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).