3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]benzonitrile

C14H8N2O3S — CID 14765026

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]benzonitrile
SMILESN#Cc1cccc(OC2=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C14H8N2O3S/c15-9-10-4-3-5-11(8-10)19-14-12-6-1-2-7-13(12)20(17,18)16-14/h1-8H
InChIKeyIDRCPIGXSPTHFW-UHFFFAOYSA-N
MW284.30 g/mol
LogP2.09
Rot. Bonds1

About 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]benzonitrile

3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]benzonitrile (PubChem CID 14765026) has the molecular formula C14H8N2O3S and a molecular weight of 284.30 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]benzonitrile.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]benzonitrile
PubChem CID14765026
Molecular FormulaC14H8N2O3S
Molecular Weight284.30 g/mol
Exact Mass284.03
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]benzonitrile
SMILESN#Cc1cccc(OC2=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C14H8N2O3S/c15-9-10-4-3-5-11(8-10)19-14-12-6-1-2-7-13(12)20(17,18)16-14/h1-8H
InChIKeyIDRCPIGXSPTHFW-UHFFFAOYSA-N
XLogP2.09
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]benzonitrile?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]benzonitrile (CID 14765026) is 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]benzonitrile.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]benzonitrile?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]benzonitrile is N#Cc1cccc(OC2=NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]benzonitrile?
The InChIKey is IDRCPIGXSPTHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O3S/c15-9-10-4-3-5-11(8-10)19-14-12-6-1-2-7-13(12)20(17,18)16-14/h1-8H.
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]benzonitrile?
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]benzonitrile has a molecular weight of 284.30 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]benzonitrile is sourced from PubChem (CID 14765026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).