4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzene-1,3-dicarbonitrile

C15H7N3O3S — CID 12888517

IUPAC4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(N2C(=O)c3ccccc3S2(=O)=O)c(C#N)c1
InChIInChI=1S/C15H7N3O3S/c16-8-10-5-6-13(11(7-10)9-17)18-15(19)12-3-1-2-4-14(12)22(18,20)21/h1-7H
InChIKeyWRZQODRUZZFIIS-UHFFFAOYSA-N
MW309.31 g/mol
LogP1.78
Rot. Bonds1

About 4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzene-1,3-dicarbonitrile

4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzene-1,3-dicarbonitrile (PubChem CID 12888517) has the molecular formula C15H7N3O3S and a molecular weight of 309.31 g/mol. Its IUPAC name is 4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzene-1,3-dicarbonitrile
PubChem CID12888517
Molecular FormulaC15H7N3O3S
Molecular Weight309.31 g/mol
Exact Mass309.02
IUPAC Name4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(N2C(=O)c3ccccc3S2(=O)=O)c(C#N)c1
InChIInChI=1S/C15H7N3O3S/c16-8-10-5-6-13(11(7-10)9-17)18-15(19)12-3-1-2-4-14(12)22(18,20)21/h1-7H
InChIKeyWRZQODRUZZFIIS-UHFFFAOYSA-N
XLogP1.78
TPSA102.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 971231
3-chloro-4-(1,3-dioxoisoindol-2-yl)benzonitrile
CID 107808280
9-oxofluorene-3-carbonitrile
CID 1237535
4-[2-oxo-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethoxy]benzonitrile
CID 2374488
6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one
CID 627605
9,10-dioxoanthracene-2-carbonitrile
CID 13182761
methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate
CID 12888522
3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzonitrile
CID 90866964
2-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 22095886
3-[3-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]phenyl]benzonitrile
CID 67994567
N-(2-cyanophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803812
3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)phenyl]benzonitrile
CID 123439789

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzene-1,3-dicarbonitrile (CID 12888517) is 4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzene-1,3-dicarbonitrile is N#Cc1ccc(N2C(=O)c3ccccc3S2(=O)=O)c(C#N)c1.
What is the InChIKey of 4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzene-1,3-dicarbonitrile?
The InChIKey is WRZQODRUZZFIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7N3O3S/c16-8-10-5-6-13(11(7-10)9-17)18-15(19)12-3-1-2-4-14(12)22(18,20)21/h1-7H.
What are the key properties of 4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzene-1,3-dicarbonitrile?
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzene-1,3-dicarbonitrile has a molecular weight of 309.31 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 12888517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).