4-(5-bromo-1,3-benzothiazol-2-yl)-3-chloroaniline

C13H8BrClN2S — CID 61398960

IUPAC4-(5-bromo-1,3-benzothiazol-2-yl)-3-chloroaniline
SMILESNc1ccc(-c2nc3cc(Br)ccc3s2)c(Cl)c1
InChIInChI=1S/C13H8BrClN2S/c14-7-1-4-12-11(5-7)17-13(18-12)9-3-2-8(16)6-10(9)15/h1-6H,16H2
InChIKeyXFTBBURQDSDCPX-UHFFFAOYSA-N
MW339.65 g/mol
LogP4.96
Rot. Bonds1

About 4-(5-bromo-1,3-benzothiazol-2-yl)-3-chloroaniline

4-(5-bromo-1,3-benzothiazol-2-yl)-3-chloroaniline (PubChem CID 61398960) has the molecular formula C13H8BrClN2S and a molecular weight of 339.65 g/mol. Its IUPAC name is 4-(5-bromo-1,3-benzothiazol-2-yl)-3-chloroaniline.

Molecular Properties

Compound Name4-(5-bromo-1,3-benzothiazol-2-yl)-3-chloroaniline
PubChem CID61398960
Molecular FormulaC13H8BrClN2S
Molecular Weight339.65 g/mol
Exact Mass337.93
IUPAC Name4-(5-bromo-1,3-benzothiazol-2-yl)-3-chloroaniline
SMILESNc1ccc(-c2nc3cc(Br)ccc3s2)c(Cl)c1
InChIInChI=1S/C13H8BrClN2S/c14-7-1-4-12-11(5-7)17-13(18-12)9-3-2-8(16)6-10(9)15/h1-6H,16H2
InChIKeyXFTBBURQDSDCPX-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

5-(5-bromo-1,3-benzothiazol-2-yl)benzene-1,3-diamine
CID 107811559
4-(6-bromo-1,3-benzothiazol-2-yl)-3-fluoroaniline
CID 107795255
2-(5-bromo-1,3-benzothiazol-2-yl)-5-nitroaniline
CID 63110987
3-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline
CID 107795244
2-(6-bromo-1,3-benzothiazol-2-yl)-6-chloroaniline
CID 107050294
2-amino-5-(5-bromo-1,3-benzothiazol-2-yl)phenol
CID 60837711
3-(1,3-benzothiazol-2-yl)-4-bromoaniline
CID 113281149
5-chloro-2-(5-methyl-1,3-benzothiazol-2-yl)aniline
CID 43305050
4-(5-bromo-2-fluorophenyl)-3-chloroaniline
CID 107615868
2-(5-bromo-2-pyridinyl)-1,3-benzothiazol-6-amine
CID 66201515
5-bromo-N-(2,4,5-trichlorophenyl)-1,3-benzothiazol-2-amine
CID 63546956
2-(4-methylphenyl)-1,3-benzothiazol-5-amine
CID 67331050

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3-benzothiazol-2-yl)-3-chloroaniline?
The IUPAC name of 4-(5-bromo-1,3-benzothiazol-2-yl)-3-chloroaniline (CID 61398960) is 4-(5-bromo-1,3-benzothiazol-2-yl)-3-chloroaniline.
What is the SMILES notation for 4-(5-bromo-1,3-benzothiazol-2-yl)-3-chloroaniline?
The canonical SMILES for 4-(5-bromo-1,3-benzothiazol-2-yl)-3-chloroaniline is Nc1ccc(-c2nc3cc(Br)ccc3s2)c(Cl)c1.
What is the InChIKey of 4-(5-bromo-1,3-benzothiazol-2-yl)-3-chloroaniline?
The InChIKey is XFTBBURQDSDCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN2S/c14-7-1-4-12-11(5-7)17-13(18-12)9-3-2-8(16)6-10(9)15/h1-6H,16H2.
What are the key properties of 4-(5-bromo-1,3-benzothiazol-2-yl)-3-chloroaniline?
4-(5-bromo-1,3-benzothiazol-2-yl)-3-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 4-(5-bromo-1,3-benzothiazol-2-yl)-3-chloroaniline is sourced from PubChem (CID 61398960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).