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

C12H14N2O2S — CID 84633791

IUPAC5-ethyl-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
SMILESCCc1cccc2c1NC(C)C(C#N)S2(=O)=O
InChIInChI=1S/C12H14N2O2S/c1-3-9-5-4-6-10-12(9)14-8(2)11(7-13)17(10,15)16/h4-6,8,11,14H,3H2,1-2H3
InChIKeyCBILFRHOKSJAAU-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.73
Rot. Bonds1

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

5-ethyl-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile (PubChem CID 84633791) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 5-ethyl-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name5-ethyl-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
PubChem CID84633791
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name5-ethyl-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
SMILESCCc1cccc2c1NC(C)C(C#N)S2(=O)=O
InChIInChI=1S/C12H14N2O2S/c1-3-9-5-4-6-10-12(9)14-8(2)11(7-13)17(10,15)16/h4-6,8,11,14H,3H2,1-2H3
InChIKeyCBILFRHOKSJAAU-UHFFFAOYSA-N
XLogP1.73
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile?
The IUPAC name of 5-ethyl-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile (CID 84633791) is 5-ethyl-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 5-ethyl-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 5-ethyl-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile is CCc1cccc2c1NC(C)C(C#N)S2(=O)=O.
What is the InChIKey of 5-ethyl-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile?
The InChIKey is CBILFRHOKSJAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-3-9-5-4-6-10-12(9)14-8(2)11(7-13)17(10,15)16/h4-6,8,11,14H,3H2,1-2H3.
What are the key properties of 5-ethyl-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile?
5-ethyl-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile has a molecular weight of 250.32 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 84633791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).