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

C13H14N2OS — CID 82479571

IUPAC4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile
SMILESCC1Sc2ccc(CCCC#N)cc2NC1=O
InChIInChI=1S/C13H14N2OS/c1-9-13(16)15-11-8-10(4-2-3-7-14)5-6-12(11)17-9/h5-6,8-9H,2-4H2,1H3,(H,15,16)
InChIKeyZJIAFCZDGMMZTL-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.97
Rot. Bonds3

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

4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile (PubChem CID 82479571) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile.

Molecular Properties

Compound Name4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile
PubChem CID82479571
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile
SMILESCC1Sc2ccc(CCCC#N)cc2NC1=O
InChIInChI=1S/C13H14N2OS/c1-9-13(16)15-11-8-10(4-2-3-7-14)5-6-12(11)17-9/h5-6,8-9H,2-4H2,1H3,(H,15,16)
InChIKeyZJIAFCZDGMMZTL-UHFFFAOYSA-N
XLogP2.97
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile
CID 116927683
4-amino-4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile
CID 116940047
2-methyl-6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one
CID 115228289
6-[2-(aminomethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 115226094
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
6-[2-(methoxymethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 115258899
6-[2-(hydroxymethyl)butyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 116930804
N-(2-cyanophenyl)-2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771646
6-[(hydrazinylmethylamino)methyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 115260828
1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
CID 115169162
ethyl 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetate
CID 116932089

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile?
The IUPAC name of 4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile (CID 82479571) is 4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile.
What is the SMILES notation for 4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile?
The canonical SMILES for 4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile is CC1Sc2ccc(CCCC#N)cc2NC1=O.
What is the InChIKey of 4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile?
The InChIKey is ZJIAFCZDGMMZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-9-13(16)15-11-8-10(4-2-3-7-14)5-6-12(11)17-9/h5-6,8-9H,2-4H2,1H3,(H,15,16).
What are the key properties of 4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile?
4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile has a molecular weight of 246.33 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile is sourced from PubChem (CID 82479571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).