2-(6-bromo-1,3-benzothiazol-2-yl)-6-chloroaniline

C13H8BrClN2S — CID 107050294

IUPAC2-(6-bromo-1,3-benzothiazol-2-yl)-6-chloroaniline
SMILESNc1c(Cl)cccc1-c1nc2ccc(Br)cc2s1
InChIInChI=1S/C13H8BrClN2S/c14-7-4-5-10-11(6-7)18-13(17-10)8-2-1-3-9(15)12(8)16/h1-6H,16H2
InChIKeyXNYCAATZRFNNOV-UHFFFAOYSA-N
MW339.65 g/mol
LogP4.96
Rot. Bonds1

About 2-(6-bromo-1,3-benzothiazol-2-yl)-6-chloroaniline

2-(6-bromo-1,3-benzothiazol-2-yl)-6-chloroaniline (PubChem CID 107050294) has the molecular formula C13H8BrClN2S and a molecular weight of 339.65 g/mol. Its IUPAC name is 2-(6-bromo-1,3-benzothiazol-2-yl)-6-chloroaniline.

Molecular Properties

Compound Name2-(6-bromo-1,3-benzothiazol-2-yl)-6-chloroaniline
PubChem CID107050294
Molecular FormulaC13H8BrClN2S
Molecular Weight339.65 g/mol
Exact Mass337.93
IUPAC Name2-(6-bromo-1,3-benzothiazol-2-yl)-6-chloroaniline
SMILESNc1c(Cl)cccc1-c1nc2ccc(Br)cc2s1
InChIInChI=1S/C13H8BrClN2S/c14-7-4-5-10-11(6-7)18-13(17-10)8-2-1-3-9(15)12(8)16/h1-6H,16H2
InChIKeyXNYCAATZRFNNOV-UHFFFAOYSA-N
XLogP4.96
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.65
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-(6-fluoro-1,3-benzothiazol-2-yl)aniline
CID 79148412
4-(6-bromo-1,3-benzothiazol-2-yl)-3-fluoroaniline
CID 107795255
4-bromo-2-(6-fluoro-1,3-benzothiazol-2-yl)aniline
CID 79148767
6-bromo-2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazole
CID 91678559
4-(5-bromo-1,3-benzothiazol-2-yl)-3-chloroaniline
CID 61398960
2-[2-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 4649602
2-(3-bromophenyl)-6-chloro-1,3-benzothiazole
CID 95910629
4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane
CID 142943002
2,4-dibromo-6-(4-chloro-1,3-benzothiazol-2-yl)aniline
CID 50850276
4-bromo-2-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 79512202
6-bromo-2-phenyl-1,3-benzothiazole;N-methylmethanamine
CID 67438719
2-(2-bromophenyl)-6-methyl-1,3-benzothiazole
CID 50849818

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1,3-benzothiazol-2-yl)-6-chloroaniline?
The IUPAC name of 2-(6-bromo-1,3-benzothiazol-2-yl)-6-chloroaniline (CID 107050294) is 2-(6-bromo-1,3-benzothiazol-2-yl)-6-chloroaniline.
What is the SMILES notation for 2-(6-bromo-1,3-benzothiazol-2-yl)-6-chloroaniline?
The canonical SMILES for 2-(6-bromo-1,3-benzothiazol-2-yl)-6-chloroaniline is Nc1c(Cl)cccc1-c1nc2ccc(Br)cc2s1.
What is the InChIKey of 2-(6-bromo-1,3-benzothiazol-2-yl)-6-chloroaniline?
The InChIKey is XNYCAATZRFNNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN2S/c14-7-4-5-10-11(6-7)18-13(17-10)8-2-1-3-9(15)12(8)16/h1-6H,16H2.
What are the key properties of 2-(6-bromo-1,3-benzothiazol-2-yl)-6-chloroaniline?
2-(6-bromo-1,3-benzothiazol-2-yl)-6-chloroaniline has a molecular weight of 339.65 g/mol, XLogP of 4.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,3-benzothiazol-2-yl)-6-chloroaniline is sourced from PubChem (CID 107050294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).