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

C14H16N2OS — CID 116998892

IUPAC3-methyl-2-[(3-oxo-4H-1,4-benzothiazin-7-yl)methyl]butanenitrile
SMILESCC(C)C(C#N)Cc1ccc2c(c1)SCC(=O)N2
InChIInChI=1S/C14H16N2OS/c1-9(2)11(7-15)5-10-3-4-12-13(6-10)18-8-14(17)16-12/h3-4,6,9,11H,5,8H2,1-2H3,(H,16,17)
InChIKeyCRIITTDMGYBVMB-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.07
Rot. Bonds3

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

3-methyl-2-[(3-oxo-4H-1,4-benzothiazin-7-yl)methyl]butanenitrile (PubChem CID 116998892) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-methyl-2-[(3-oxo-4H-1,4-benzothiazin-7-yl)methyl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[(3-oxo-4H-1,4-benzothiazin-7-yl)methyl]butanenitrile
PubChem CID116998892
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name3-methyl-2-[(3-oxo-4H-1,4-benzothiazin-7-yl)methyl]butanenitrile
SMILESCC(C)C(C#N)Cc1ccc2c(c1)SCC(=O)N2
InChIInChI=1S/C14H16N2OS/c1-9(2)11(7-15)5-10-3-4-12-13(6-10)18-8-14(17)16-12/h3-4,6,9,11H,5,8H2,1-2H3,(H,16,17)
InChIKeyCRIITTDMGYBVMB-UHFFFAOYSA-N
XLogP3.07
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-oxo-4H-1,4-benzothiazin-7-yl)methyl]butanenitrile?
The IUPAC name of 3-methyl-2-[(3-oxo-4H-1,4-benzothiazin-7-yl)methyl]butanenitrile (CID 116998892) is 3-methyl-2-[(3-oxo-4H-1,4-benzothiazin-7-yl)methyl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[(3-oxo-4H-1,4-benzothiazin-7-yl)methyl]butanenitrile?
The canonical SMILES for 3-methyl-2-[(3-oxo-4H-1,4-benzothiazin-7-yl)methyl]butanenitrile is CC(C)C(C#N)Cc1ccc2c(c1)SCC(=O)N2.
What is the InChIKey of 3-methyl-2-[(3-oxo-4H-1,4-benzothiazin-7-yl)methyl]butanenitrile?
The InChIKey is CRIITTDMGYBVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-9(2)11(7-15)5-10-3-4-12-13(6-10)18-8-14(17)16-12/h3-4,6,9,11H,5,8H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-2-[(3-oxo-4H-1,4-benzothiazin-7-yl)methyl]butanenitrile?
3-methyl-2-[(3-oxo-4H-1,4-benzothiazin-7-yl)methyl]butanenitrile has a molecular weight of 260.36 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-oxo-4H-1,4-benzothiazin-7-yl)methyl]butanenitrile is sourced from PubChem (CID 116998892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).