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

C15H10N2O3S — CID 2089520

IUPAC4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C15H10N2O3S/c16-9-11-5-7-12(8-6-11)10-17-15(18)13-3-1-2-4-14(13)21(17,19)20/h1-8H,10H2
InChIKeyFRTANVFUKLZIOQ-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.90
Rot. Bonds2

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

4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzonitrile (PubChem CID 2089520) has the molecular formula C15H10N2O3S and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzonitrile
PubChem CID2089520
Molecular FormulaC15H10N2O3S
Molecular Weight298.32 g/mol
Exact Mass298.04
IUPAC Name4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C15H10N2O3S/c16-9-11-5-7-12(8-6-11)10-17-15(18)13-3-1-2-4-14(13)21(17,19)20/h1-8H,10H2
InChIKeyFRTANVFUKLZIOQ-UHFFFAOYSA-N
XLogP1.90
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzonitrile?
The IUPAC name of 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzonitrile (CID 2089520) is 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzonitrile is N#Cc1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzonitrile?
The InChIKey is FRTANVFUKLZIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O3S/c16-9-11-5-7-12(8-6-11)10-17-15(18)13-3-1-2-4-14(13)21(17,19)20/h1-8H,10H2.
What are the key properties of 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzonitrile?
4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzonitrile has a molecular weight of 298.32 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzonitrile is sourced from PubChem (CID 2089520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).