3-(7-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanenitrile

C13H16N2O2S — CID 84639487

IUPAC3-(7-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanenitrile
SMILESCCc1ccc2c(c1)S(=O)(=O)CC(CCC#N)N2
InChIInChI=1S/C13H16N2O2S/c1-2-10-5-6-12-13(8-10)18(16,17)9-11(15-12)4-3-7-14/h5-6,8,11,15H,2-4,9H2,1H3
InChIKeyBLEXNDGOINUBBD-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.12
Rot. Bonds3

About 3-(7-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanenitrile

3-(7-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanenitrile (PubChem CID 84639487) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-(7-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(7-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanenitrile
PubChem CID84639487
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-(7-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanenitrile
SMILESCCc1ccc2c(c1)S(=O)(=O)CC(CCC#N)N2
InChIInChI=1S/C13H16N2O2S/c1-2-10-5-6-12-13(8-10)18(16,17)9-11(15-12)4-3-7-14/h5-6,8,11,15H,2-4,9H2,1H3
InChIKeyBLEXNDGOINUBBD-UHFFFAOYSA-N
XLogP2.12
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(7-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanenitrile?
The IUPAC name of 3-(7-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanenitrile (CID 84639487) is 3-(7-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanenitrile.
What is the SMILES notation for 3-(7-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanenitrile?
The canonical SMILES for 3-(7-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanenitrile is CCc1ccc2c(c1)S(=O)(=O)CC(CCC#N)N2.
What is the InChIKey of 3-(7-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanenitrile?
The InChIKey is BLEXNDGOINUBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-2-10-5-6-12-13(8-10)18(16,17)9-11(15-12)4-3-7-14/h5-6,8,11,15H,2-4,9H2,1H3.
What are the key properties of 3-(7-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanenitrile?
3-(7-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanenitrile has a molecular weight of 264.35 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanenitrile is sourced from PubChem (CID 84639487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).