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

C13H14N2OS — CID 84616438

IUPAC4-(2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile
SMILESCC1Sc2ccccc2N(CCCC#N)C1=O
InChIInChI=1S/C13H14N2OS/c1-10-13(16)15(9-5-4-8-14)11-6-2-3-7-12(11)17-10/h2-3,6-7,10H,4-5,9H2,1H3
InChIKeyOAHHNSPSKPISCX-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.82
Rot. Bonds3

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

4-(2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile (PubChem CID 84616438) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 4-(2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile.

Molecular Properties

Compound Name4-(2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile
PubChem CID84616438
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name4-(2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile
SMILESCC1Sc2ccccc2N(CCCC#N)C1=O
InChIInChI=1S/C13H14N2OS/c1-10-13(16)15(9-5-4-8-14)11-6-2-3-7-12(11)17-10/h2-3,6-7,10H,4-5,9H2,1H3
InChIKeyOAHHNSPSKPISCX-UHFFFAOYSA-N
XLogP2.82
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile?
The IUPAC name of 4-(2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile (CID 84616438) is 4-(2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile.
What is the SMILES notation for 4-(2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile?
The canonical SMILES for 4-(2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile is CC1Sc2ccccc2N(CCCC#N)C1=O.
What is the InChIKey of 4-(2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile?
The InChIKey is OAHHNSPSKPISCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-10-13(16)15(9-5-4-8-14)11-6-2-3-7-12(11)17-10/h2-3,6-7,10H,4-5,9H2,1H3.
What are the key properties of 4-(2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile?
4-(2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile has a molecular weight of 246.33 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile is sourced from PubChem (CID 84616438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).