5-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile

C10H9BrN2O2S — CID 84644589

IUPAC5-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
SMILESCC1Nc2c(Br)cccc2S(=O)(=O)C1C#N
InChIInChI=1S/C10H9BrN2O2S/c1-6-9(5-12)16(14,15)8-4-2-3-7(11)10(8)13-6/h2-4,6,9,13H,1H3
InChIKeyKZYQWRULJFHJIM-UHFFFAOYSA-N
MW301.17 g/mol
LogP1.93
Rot. Bonds

About 5-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile

5-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile (PubChem CID 84644589) has the molecular formula C10H9BrN2O2S and a molecular weight of 301.17 g/mol. Its IUPAC name is 5-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name5-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
PubChem CID84644589
Molecular FormulaC10H9BrN2O2S
Molecular Weight301.17 g/mol
Exact Mass299.96
IUPAC Name5-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
SMILESCC1Nc2c(Br)cccc2S(=O)(=O)C1C#N
InChIInChI=1S/C10H9BrN2O2S/c1-6-9(5-12)16(14,15)8-4-2-3-7(11)10(8)13-6/h2-4,6,9,13H,1H3
InChIKeyKZYQWRULJFHJIM-UHFFFAOYSA-N
XLogP1.93
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
CID 84629652
7-fluoro-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
CID 84629649
5-bromo-3-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84644763
5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid
CID 84644837
7-bromo-6H-benzo[c][1,2]benzothiazine 5,5-dioxide
CID 154118994
5-chloro-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid
CID 84642199
3-(5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid
CID 84646458
8-bromo-3-methyl-3,4-dihydro-1H-quinoxalin-2-one
CID 71295703
5-bromospiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclopropane] 1,1-dioxide
CID 115096962
5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carbonitrile
CID 84625027
2-(5-bromo-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)ethanamine
CID 84643694
4-bromo-2-methyl-2,3-dihydroinden-1-one;ethane
CID 143769124

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile?
The IUPAC name of 5-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile (CID 84644589) is 5-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 5-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 5-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile is CC1Nc2c(Br)cccc2S(=O)(=O)C1C#N.
What is the InChIKey of 5-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile?
The InChIKey is KZYQWRULJFHJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2S/c1-6-9(5-12)16(14,15)8-4-2-3-7(11)10(8)13-6/h2-4,6,9,13H,1H3.
What are the key properties of 5-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile?
5-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile has a molecular weight of 301.17 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 84644589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).