2-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile

C14H16N2OS — CID 116994643

IUPAC2-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile
SMILESCCC(C#N)c1ccc2c(c1)SC(C)(C)C(=O)N2
InChIInChI=1S/C14H16N2OS/c1-4-9(8-15)10-5-6-11-12(7-10)18-14(2,3)13(17)16-11/h5-7,9H,4H2,1-3H3,(H,16,17)
InChIKeyFPRVAUYSRNKSSE-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.53
Rot. Bonds2

About 2-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile

2-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile (PubChem CID 116994643) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile.

Molecular Properties

Compound Name2-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile
PubChem CID116994643
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name2-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile
SMILESCCC(C#N)c1ccc2c(c1)SC(C)(C)C(=O)N2
InChIInChI=1S/C14H16N2OS/c1-4-9(8-15)10-5-6-11-12(7-10)18-14(2,3)13(17)16-11/h5-7,9H,4H2,1-3H3,(H,16,17)
InChIKeyFPRVAUYSRNKSSE-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile
CID 116994586
7-(2-amino-1-hydroxyethyl)-2,2-dimethyl-4H-1,4-benzothiazin-3-one
CID 116994637
ethyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-7-carboxylate
CID 116994645
3-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)propanoic acid
CID 116994620
7-[1-(aminomethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzothiazin-3-one
CID 116994640
2,2-dimethyl-4H-1,4-benzothiazin-3-one
CID 13293492
2,2,6,7-tetramethyl-4H-1,4-benzothiazin-3-one
CID 84623973
2-(3H-benzimidazol-5-yl)butanenitrile
CID 116964577
2-(3-methyl-1H-indol-5-yl)butanenitrile
CID 116996552
2-(3,3-dimethyl-2-oxo-1,4-dihydroquinoxalin-6-yl)propanenitrile
CID 84792828
2-(4-bromophenyl)butanenitrile;ethane
CID 91449921
ethane;2-phenylbutanenitrile
CID 91343198

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile?
The IUPAC name of 2-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile (CID 116994643) is 2-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile.
What is the SMILES notation for 2-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile?
The canonical SMILES for 2-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile is CCC(C#N)c1ccc2c(c1)SC(C)(C)C(=O)N2.
What is the InChIKey of 2-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile?
The InChIKey is FPRVAUYSRNKSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-4-9(8-15)10-5-6-11-12(7-10)18-14(2,3)13(17)16-11/h5-7,9H,4H2,1-3H3,(H,16,17).
What are the key properties of 2-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile?
2-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile has a molecular weight of 260.36 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile is sourced from PubChem (CID 116994643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).