2-(2,6-dibromo-3-chlorophenyl)-1,3-benzothiazole

C13H6Br2ClNS — CID 122398341

IUPAC2-(2,6-dibromo-3-chlorophenyl)-1,3-benzothiazole
SMILESClc1ccc(Br)c(-c2nc3ccccc3s2)c1Br
InChIInChI=1S/C13H6Br2ClNS/c14-7-5-6-8(16)12(15)11(7)13-17-9-3-1-2-4-10(9)18-13/h1-6H
InChIKeySDWDWXGYFASKLP-UHFFFAOYSA-N
MW403.53 g/mol
LogP6.14
Rot. Bonds1

About 2-(2,6-dibromo-3-chlorophenyl)-1,3-benzothiazole

2-(2,6-dibromo-3-chlorophenyl)-1,3-benzothiazole (PubChem CID 122398341) has the molecular formula C13H6Br2ClNS and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-(2,6-dibromo-3-chlorophenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2,6-dibromo-3-chlorophenyl)-1,3-benzothiazole
PubChem CID122398341
Molecular FormulaC13H6Br2ClNS
Molecular Weight403.53 g/mol
Exact Mass400.83
IUPAC Name2-(2,6-dibromo-3-chlorophenyl)-1,3-benzothiazole
SMILESClc1ccc(Br)c(-c2nc3ccccc3s2)c1Br
InChIInChI=1S/C13H6Br2ClNS/c14-7-5-6-8(16)12(15)11(7)13-17-9-3-1-2-4-10(9)18-13/h1-6H
InChIKeySDWDWXGYFASKLP-UHFFFAOYSA-N
XLogP6.14
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-(2,6-dibromo-3-chlorophenyl)-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromo-3-chlorophenyl)-1,3-benzothiazole
CID 94675121
2-(2-bromo-6-methoxyphenyl)-1,3-benzothiazole
CID 132514015
2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
CID 50849600
5-(1,3-benzothiazol-2-yl)-2-bromoaniline
CID 762786
2-(3-bromo-4-pyridinyl)-1,3-benzothiazole
CID 145026015
2-[3-(4-bromophenyl)-5-chlorophenyl]-1,3-benzothiazole
CID 156550838
3-(1,3-benzothiazol-2-yl)-4-bromoaniline
CID 113281149
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-bromobenzamide
CID 2283555
2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole
CID 139449990
2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrachloro-3-hydroxycyclohepta-2,4,6-trien-1-one
CID 137273564
2-bromo-1,3-benzothiazole;hydrazine
CID 174709808
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dibromo-3-chlorophenyl)-1,3-benzothiazole?
The IUPAC name of 2-(2,6-dibromo-3-chlorophenyl)-1,3-benzothiazole (CID 122398341) is 2-(2,6-dibromo-3-chlorophenyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2,6-dibromo-3-chlorophenyl)-1,3-benzothiazole?
The canonical SMILES for 2-(2,6-dibromo-3-chlorophenyl)-1,3-benzothiazole is Clc1ccc(Br)c(-c2nc3ccccc3s2)c1Br.
What is the InChIKey of 2-(2,6-dibromo-3-chlorophenyl)-1,3-benzothiazole?
The InChIKey is SDWDWXGYFASKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br2ClNS/c14-7-5-6-8(16)12(15)11(7)13-17-9-3-1-2-4-10(9)18-13/h1-6H.
What are the key properties of 2-(2,6-dibromo-3-chlorophenyl)-1,3-benzothiazole?
2-(2,6-dibromo-3-chlorophenyl)-1,3-benzothiazole has a molecular weight of 403.53 g/mol, XLogP of 6.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dibromo-3-chlorophenyl)-1,3-benzothiazole is sourced from PubChem (CID 122398341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).