2,4-dibromo-6-(4-chloro-1,3-benzothiazol-2-yl)aniline

C13H7Br2ClN2S — CID 50850276

IUPAC2,4-dibromo-6-(4-chloro-1,3-benzothiazol-2-yl)aniline
SMILESNc1c(Br)cc(Br)cc1-c1nc2c(Cl)cccc2s1
InChIInChI=1S/C13H7Br2ClN2S/c14-6-4-7(11(17)8(15)5-6)13-18-12-9(16)2-1-3-10(12)19-13/h1-5H,17H2
InChIKeyIVPAURSPJRSTLR-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.72
Rot. Bonds1

About 2,4-dibromo-6-(4-chloro-1,3-benzothiazol-2-yl)aniline

2,4-dibromo-6-(4-chloro-1,3-benzothiazol-2-yl)aniline (PubChem CID 50850276) has the molecular formula C13H7Br2ClN2S and a molecular weight of 418.54 g/mol. Its IUPAC name is 2,4-dibromo-6-(4-chloro-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound Name2,4-dibromo-6-(4-chloro-1,3-benzothiazol-2-yl)aniline
PubChem CID50850276
Molecular FormulaC13H7Br2ClN2S
Molecular Weight418.54 g/mol
Exact Mass415.84
IUPAC Name2,4-dibromo-6-(4-chloro-1,3-benzothiazol-2-yl)aniline
SMILESNc1c(Br)cc(Br)cc1-c1nc2c(Cl)cccc2s1
InChIInChI=1S/C13H7Br2ClN2S/c14-6-4-7(11(17)8(15)5-6)13-18-12-9(16)2-1-3-10(12)19-13/h1-5H,17H2
InChIKeyIVPAURSPJRSTLR-UHFFFAOYSA-N
XLogP5.72
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.72
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

2,4-dichloro-6-(4-chloro-1,3-benzothiazol-2-yl)aniline
CID 50850275
3-(4-chloro-1,3-benzothiazol-2-yl)-2-methylaniline
CID 50850300
4-chloro-2-naphthalen-1-yl-1,3-benzothiazole
CID 50850248
4-chloro-2-(2,4-dimethylphenyl)-1,3-benzothiazole
CID 95910467
2-(6-bromo-1,3-benzothiazol-2-yl)-6-chloroaniline
CID 107050294
4-chloro-2-(4-phenylphenyl)-1,3-benzothiazole
CID 50850199
4-chloro-2-(4-iodophenyl)-1,3-benzothiazole
CID 95910617
2-(1,3-benzothiazol-2-yl)-6-bromo-4-nitroaniline
CID 19930351
(4-chloro-1,3-benzothiazol-2-yl)hydrazine
CID 2049837
2,4-dibromo-6-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114353531
2,4-dibromo-6-chloroaniline
CID 4295982
4-chloro-2-(dichloromethyl)-1,3-benzothiazole
CID 119088723

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-(4-chloro-1,3-benzothiazol-2-yl)aniline?
The IUPAC name of 2,4-dibromo-6-(4-chloro-1,3-benzothiazol-2-yl)aniline (CID 50850276) is 2,4-dibromo-6-(4-chloro-1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for 2,4-dibromo-6-(4-chloro-1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for 2,4-dibromo-6-(4-chloro-1,3-benzothiazol-2-yl)aniline is Nc1c(Br)cc(Br)cc1-c1nc2c(Cl)cccc2s1.
What is the InChIKey of 2,4-dibromo-6-(4-chloro-1,3-benzothiazol-2-yl)aniline?
The InChIKey is IVPAURSPJRSTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2ClN2S/c14-6-4-7(11(17)8(15)5-6)13-18-12-9(16)2-1-3-10(12)19-13/h1-5H,17H2.
What are the key properties of 2,4-dibromo-6-(4-chloro-1,3-benzothiazol-2-yl)aniline?
2,4-dibromo-6-(4-chloro-1,3-benzothiazol-2-yl)aniline has a molecular weight of 418.54 g/mol, XLogP of 5.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-(4-chloro-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 50850276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).