4-(2-methoxyethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile

C13H14N2O2S — CID 126475366

IUPAC4-(2-methoxyethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile
SMILESCOCCN1C(=O)C(C)Sc2ccc(C#N)cc21
InChIInChI=1S/C13H14N2O2S/c1-9-13(16)15(5-6-17-2)11-7-10(8-14)3-4-12(11)18-9/h3-4,7,9H,5-6H2,1-2H3
InChIKeyNREUPSNZRLMEII-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.03
Rot. Bonds3

About 4-(2-methoxyethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile

4-(2-methoxyethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile (PubChem CID 126475366) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile.

Molecular Properties

Compound Name4-(2-methoxyethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile
PubChem CID126475366
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name4-(2-methoxyethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile
SMILESCOCCN1C(=O)C(C)Sc2ccc(C#N)cc21
InChIInChI=1S/C13H14N2O2S/c1-9-13(16)15(5-6-17-2)11-7-10(8-14)3-4-12(11)18-9/h3-4,7,9H,5-6H2,1-2H3
InChIKeyNREUPSNZRLMEII-UHFFFAOYSA-N
XLogP2.03
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile
CID 126475473
4-(methoxymethyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one
CID 115258410
1-(cyclopropylmethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile
CID 66960462
4-(2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile
CID 84616438
6-(aminomethyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzothiazin-3-one
CID 115216197
2-methyl-6-(methylamino)-4-(2-sulfanylethyl)-1,4-benzothiazin-3-one
CID 115223847
4-(3-hydroxypropyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one
CID 115216781
6-amino-4-(hydrazinylmethyl)-2-methyl-1,4-benzothiazin-3-one
CID 115260501
4-(3-methoxypropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile
CID 117007038
6-(aminomethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl cyanide
CID 115172217
4-[4-(2-methoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133328094
1-ethyl-4-methyl-2-oxo-3H-quinoxaline-6-carbonitrile
CID 117007192

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile?
The IUPAC name of 4-(2-methoxyethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile (CID 126475366) is 4-(2-methoxyethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile.
What is the SMILES notation for 4-(2-methoxyethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile?
The canonical SMILES for 4-(2-methoxyethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile is COCCN1C(=O)C(C)Sc2ccc(C#N)cc21.
What is the InChIKey of 4-(2-methoxyethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile?
The InChIKey is NREUPSNZRLMEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-9-13(16)15(5-6-17-2)11-7-10(8-14)3-4-12(11)18-9/h3-4,7,9H,5-6H2,1-2H3.
What are the key properties of 4-(2-methoxyethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile?
4-(2-methoxyethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile has a molecular weight of 262.33 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile is sourced from PubChem (CID 126475366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).