2-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile

C13H6BrClN4S — CID 107276454

IUPAC2-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2c(Cl)ccc3nsnc23)cc1Br
InChIInChI=1S/C13H6BrClN4S/c14-9-5-8(2-1-7(9)6-16)17-12-10(15)3-4-11-13(12)19-20-18-11/h1-5,17H
InChIKeyXHRWTPKMTGIULZ-UHFFFAOYSA-N
MW365.64 g/mol
LogP4.72
Rot. Bonds2

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

2-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile (PubChem CID 107276454) has the molecular formula C13H6BrClN4S and a molecular weight of 365.64 g/mol. Its IUPAC name is 2-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile
PubChem CID107276454
Molecular FormulaC13H6BrClN4S
Molecular Weight365.64 g/mol
Exact Mass363.92
IUPAC Name2-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2c(Cl)ccc3nsnc23)cc1Br
InChIInChI=1S/C13H6BrClN4S/c14-9-5-8(2-1-7(9)6-16)17-12-10(15)3-4-11-13(12)19-20-18-11/h1-5,17H
InChIKeyXHRWTPKMTGIULZ-UHFFFAOYSA-N
XLogP4.72
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.64
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile?
The IUPAC name of 2-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile (CID 107276454) is 2-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile?
The canonical SMILES for 2-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile is N#Cc1ccc(Nc2c(Cl)ccc3nsnc23)cc1Br.
What is the InChIKey of 2-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile?
The InChIKey is XHRWTPKMTGIULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrClN4S/c14-9-5-8(2-1-7(9)6-16)17-12-10(15)3-4-11-13(12)19-20-18-11/h1-5,17H.
What are the key properties of 2-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile?
2-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile has a molecular weight of 365.64 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile is sourced from PubChem (CID 107276454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).