4-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile

C13H6Cl2N4S — CID 65475719

IUPAC4-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2c(Cl)cc(Cl)c3nsnc23)cc1
InChIInChI=1S/C13H6Cl2N4S/c14-9-5-10(15)12-13(19-20-18-12)11(9)17-8-3-1-7(6-16)2-4-8/h1-5,17H
InChIKeyASKBVNCCBVCRIN-UHFFFAOYSA-N
MW321.19 g/mol
LogP4.61
Rot. Bonds2

About 4-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile

4-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile (PubChem CID 65475719) has the molecular formula C13H6Cl2N4S and a molecular weight of 321.19 g/mol. Its IUPAC name is 4-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile
PubChem CID65475719
Molecular FormulaC13H6Cl2N4S
Molecular Weight321.19 g/mol
Exact Mass319.97
IUPAC Name4-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2c(Cl)cc(Cl)c3nsnc23)cc1
InChIInChI=1S/C13H6Cl2N4S/c14-9-5-10(15)12-13(19-20-18-12)11(9)17-8-3-1-7(6-16)2-4-8/h1-5,17H
InChIKeyASKBVNCCBVCRIN-UHFFFAOYSA-N
XLogP4.61
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-methylbenzene-1,4-diamine
CID 65474446
2-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile
CID 107276454
5,7-dichloro-N-methyl-2,1,3-benzothiadiazol-4-amine
CID 63090384
2-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)benzene-1,2-diamine
CID 65475612
5-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-2,2-dimethylpentanenitrile
CID 65473689
1-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-fluorobenzene-1,2-diamine
CID 65476001
4-[[4-amino-6-(2,4,6-trichloroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505492
2-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-4-fluorobenzene-1,2-diamine
CID 65475608
4-bromo-2-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)benzene-1,2-diamine
CID 65475230
N-but-2-ynyl-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
CID 65473505
4-[[4-chloro-6-(2,4-dichloro-6-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505474
4-[[5-(2,6-dichloroanilino)-1,3,4-oxadiazol-2-yl]amino]benzonitrile
CID 25023332

Frequently Asked Questions

What is the IUPAC name of 4-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile?
The IUPAC name of 4-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile (CID 65475719) is 4-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile?
The canonical SMILES for 4-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile is N#Cc1ccc(Nc2c(Cl)cc(Cl)c3nsnc23)cc1.
What is the InChIKey of 4-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile?
The InChIKey is ASKBVNCCBVCRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2N4S/c14-9-5-10(15)12-13(19-20-18-12)11(9)17-8-3-1-7(6-16)2-4-8/h1-5,17H.
What are the key properties of 4-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile?
4-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile has a molecular weight of 321.19 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile is sourced from PubChem (CID 65475719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).