5-bromo-3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile

C12H13BrN2O2S — CID 84646292

IUPAC5-bromo-3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile
SMILESCc1cc(Br)c2c(c1)S(=O)(=O)C(C#N)C(C)N2C
InChIInChI=1S/C12H13BrN2O2S/c1-7-4-9(13)12-10(5-7)18(16,17)11(6-14)8(2)15(12)3/h4-5,8,11H,1-3H3
InChIKeyKNURRNQOAFEZGG-UHFFFAOYSA-N
MW329.22 g/mol
LogP2.26
Rot. Bonds

About 5-bromo-3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile

5-bromo-3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile (PubChem CID 84646292) has the molecular formula C12H13BrN2O2S and a molecular weight of 329.22 g/mol. Its IUPAC name is 5-bromo-3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name5-bromo-3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile
PubChem CID84646292
Molecular FormulaC12H13BrN2O2S
Molecular Weight329.22 g/mol
Exact Mass327.99
IUPAC Name5-bromo-3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile
SMILESCc1cc(Br)c2c(c1)S(=O)(=O)C(C#N)C(C)N2C
InChIInChI=1S/C12H13BrN2O2S/c1-7-4-9(13)12-10(5-7)18(16,17)11(6-14)8(2)15(12)3/h4-5,8,11H,1-3H3
InChIKeyKNURRNQOAFEZGG-UHFFFAOYSA-N
XLogP2.26
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile?
The IUPAC name of 5-bromo-3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile (CID 84646292) is 5-bromo-3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 5-bromo-3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 5-bromo-3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile is Cc1cc(Br)c2c(c1)S(=O)(=O)C(C#N)C(C)N2C.
What is the InChIKey of 5-bromo-3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile?
The InChIKey is KNURRNQOAFEZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S/c1-7-4-9(13)12-10(5-7)18(16,17)11(6-14)8(2)15(12)3/h4-5,8,11H,1-3H3.
What are the key properties of 5-bromo-3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile?
5-bromo-3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile has a molecular weight of 329.22 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 84646292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).