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

C13H16N2O2S — CID 84639503

IUPAC3,4,5,7-tetramethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile
SMILESCc1cc(C)c2c(c1)S(=O)(=O)C(C#N)C(C)N2C
InChIInChI=1S/C13H16N2O2S/c1-8-5-9(2)13-11(6-8)18(16,17)12(7-14)10(3)15(13)4/h5-6,10,12H,1-4H3
InChIKeyTZNANBWQVXGNAS-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.81
Rot. Bonds

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

3,4,5,7-tetramethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile (PubChem CID 84639503) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3,4,5,7-tetramethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name3,4,5,7-tetramethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile
PubChem CID84639503
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3,4,5,7-tetramethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile
SMILESCc1cc(C)c2c(c1)S(=O)(=O)C(C#N)C(C)N2C
InChIInChI=1S/C13H16N2O2S/c1-8-5-9(2)13-11(6-8)18(16,17)12(7-14)10(3)15(13)4/h5-6,10,12H,1-4H3
InChIKeyTZNANBWQVXGNAS-UHFFFAOYSA-N
XLogP1.81
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,7-tetramethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile?
The IUPAC name of 3,4,5,7-tetramethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile (CID 84639503) is 3,4,5,7-tetramethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 3,4,5,7-tetramethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 3,4,5,7-tetramethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile is Cc1cc(C)c2c(c1)S(=O)(=O)C(C#N)C(C)N2C.
What is the InChIKey of 3,4,5,7-tetramethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile?
The InChIKey is TZNANBWQVXGNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-8-5-9(2)13-11(6-8)18(16,17)12(7-14)10(3)15(13)4/h5-6,10,12H,1-4H3.
What are the key properties of 3,4,5,7-tetramethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile?
3,4,5,7-tetramethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile has a molecular weight of 264.35 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,7-tetramethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 84639503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).