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

C13H14N2OS — CID 116994586

IUPAC2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile
SMILESCCC(C#N)c1ccc2c(c1)SC(C)C(=O)N2
InChIInChI=1S/C13H14N2OS/c1-3-9(7-14)10-4-5-11-12(6-10)17-8(2)13(16)15-11/h4-6,8-9H,3H2,1-2H3,(H,15,16)
InChIKeySSLYQCHANJOUGQ-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.14
Rot. Bonds2

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

2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile (PubChem CID 116994586) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile.

Molecular Properties

Compound Name2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile
PubChem CID116994586
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile
SMILESCCC(C#N)c1ccc2c(c1)SC(C)C(=O)N2
InChIInChI=1S/C13H14N2OS/c1-3-9(7-14)10-4-5-11-12(6-10)17-8(2)13(16)15-11/h4-6,8-9H,3H2,1-2H3,(H,15,16)
InChIKeySSLYQCHANJOUGQ-UHFFFAOYSA-N
XLogP3.14
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile?
The IUPAC name of 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile (CID 116994586) is 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile.
What is the SMILES notation for 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile?
The canonical SMILES for 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile is CCC(C#N)c1ccc2c(c1)SC(C)C(=O)N2.
What is the InChIKey of 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile?
The InChIKey is SSLYQCHANJOUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-3-9(7-14)10-4-5-11-12(6-10)17-8(2)13(16)15-11/h4-6,8-9H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile?
2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile has a molecular weight of 246.33 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile is sourced from PubChem (CID 116994586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).