4-[2-oxo-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethoxy]benzonitrile

C16H10N2O5S — CID 2374488

IUPAC4-[2-oxo-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCC(=O)N2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C16H10N2O5S/c17-9-11-5-7-12(8-6-11)23-10-15(19)18-16(20)13-3-1-2-4-14(13)24(18,21)22/h1-8H,10H2
InChIKeyNZTNCOVUTUWPJL-UHFFFAOYSA-N
MW342.33 g/mol
LogP1.31
Rot. Bonds3

About 4-[2-oxo-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethoxy]benzonitrile

4-[2-oxo-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethoxy]benzonitrile (PubChem CID 2374488) has the molecular formula C16H10N2O5S and a molecular weight of 342.33 g/mol. Its IUPAC name is 4-[2-oxo-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-oxo-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethoxy]benzonitrile
PubChem CID2374488
Molecular FormulaC16H10N2O5S
Molecular Weight342.33 g/mol
Exact Mass342.03
IUPAC Name4-[2-oxo-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCC(=O)N2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C16H10N2O5S/c17-9-11-5-7-12(8-6-11)23-10-15(19)18-16(20)13-3-1-2-4-14(13)24(18,21)22/h1-8H,10H2
InChIKeyNZTNCOVUTUWPJL-UHFFFAOYSA-N
XLogP1.31
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethoxy]benzonitrile?
The IUPAC name of 4-[2-oxo-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethoxy]benzonitrile (CID 2374488) is 4-[2-oxo-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-oxo-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-oxo-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethoxy]benzonitrile is N#Cc1ccc(OCC(=O)N2C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 4-[2-oxo-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethoxy]benzonitrile?
The InChIKey is NZTNCOVUTUWPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O5S/c17-9-11-5-7-12(8-6-11)23-10-15(19)18-16(20)13-3-1-2-4-14(13)24(18,21)22/h1-8H,10H2.
What are the key properties of 4-[2-oxo-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethoxy]benzonitrile?
4-[2-oxo-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethoxy]benzonitrile has a molecular weight of 342.33 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethoxy]benzonitrile is sourced from PubChem (CID 2374488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).