2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile

C14H16N2OS — CID 116927683

IUPAC2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile
SMILESCC1Sc2ccc(CC(C)(C)C#N)cc2NC1=O
InChIInChI=1S/C14H16N2OS/c1-9-13(17)16-11-6-10(4-5-12(11)18-9)7-14(2,3)8-15/h4-6,9H,7H2,1-3H3,(H,16,17)
InChIKeyXZGOPKFEUYQPHN-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.21
Rot. Bonds2

About 2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile

2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile (PubChem CID 116927683) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile
PubChem CID116927683
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile
SMILESCC1Sc2ccc(CC(C)(C)C#N)cc2NC1=O
InChIInChI=1S/C14H16N2OS/c1-9-13(17)16-11-6-10(4-5-12(11)18-9)7-14(2,3)8-15/h4-6,9H,7H2,1-3H3,(H,16,17)
InChIKeyXZGOPKFEUYQPHN-UHFFFAOYSA-N
XLogP3.21
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile
CID 82479571
2-methyl-6-[[methyl(propan-2-yl)amino]methyl]-4H-1,4-benzothiazin-3-one
CID 117044059
6-(3-amino-2-methylpropyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 116924753
N-cyclopentyl-2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771581
N-(2-cyanophenyl)-2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771646
6-(2-aminobutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 82480963
1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
CID 115169162
6-[2-(aminomethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 115226094
2-methyl-6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one
CID 115228289
6-[(hydrazinylmethylamino)methyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 115260828
ethyl 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetate
CID 116932089
6-[2-(hydroxymethyl)butyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 116930804

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile?
The IUPAC name of 2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile (CID 116927683) is 2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile?
The canonical SMILES for 2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile is CC1Sc2ccc(CC(C)(C)C#N)cc2NC1=O.
What is the InChIKey of 2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile?
The InChIKey is XZGOPKFEUYQPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-9-13(17)16-11-6-10(4-5-12(11)18-9)7-14(2,3)8-15/h4-6,9H,7H2,1-3H3,(H,16,17).
What are the key properties of 2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile?
2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile has a molecular weight of 260.36 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile is sourced from PubChem (CID 116927683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).