2-(3-bromophenyl)-6-chloro-1,3-benzothiazole

C13H7BrClNS — CID 95910629

IUPAC2-(3-bromophenyl)-6-chloro-1,3-benzothiazole
SMILESClc1ccc2nc(-c3cccc(Br)c3)sc2c1
InChIInChI=1S/C13H7BrClNS/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(15)7-12(11)17-13/h1-7H
InChIKeyLDSDMBSZTKUVKK-UHFFFAOYSA-N
MW324.63 g/mol
LogP5.38
Rot. Bonds1

About 2-(3-bromophenyl)-6-chloro-1,3-benzothiazole

2-(3-bromophenyl)-6-chloro-1,3-benzothiazole (PubChem CID 95910629) has the molecular formula C13H7BrClNS and a molecular weight of 324.63 g/mol. Its IUPAC name is 2-(3-bromophenyl)-6-chloro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3-bromophenyl)-6-chloro-1,3-benzothiazole
PubChem CID95910629
Molecular FormulaC13H7BrClNS
Molecular Weight324.63 g/mol
Exact Mass322.92
IUPAC Name2-(3-bromophenyl)-6-chloro-1,3-benzothiazole
SMILESClc1ccc2nc(-c3cccc(Br)c3)sc2c1
InChIInChI=1S/C13H7BrClNS/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(15)7-12(11)17-13/h1-7H
InChIKeyLDSDMBSZTKUVKK-UHFFFAOYSA-N
XLogP5.38
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.63
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid
CID 79528960
2-(3-bromophenyl)-1,3-benzothiazole-6-carbaldehyde
CID 95930223
2-(5-bromo-1-methylpyridin-1-ium-3-yl)-6-chloro-1,3-benzothiazole
CID 100817920
4-(6-chloro-1,3-benzothiazol-2-yl)-2-methylaniline
CID 45361803
2-bromo-6-chloro-1,3-benzothiazole
CID 11499762
3-(6-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylbenzamide
CID 39826228
2-[3-[3-(3-chlorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291592
6-bromo-2-phenyl-1,3-benzothiazole;N-methylmethanamine
CID 67438719
ethyl 2-(3-bromophenyl)-1,3-benzothiazole-6-carboxylate
CID 95930252
3-(5-chloro-1,3-benzothiazol-2-yl)phenol
CID 43087846
2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 3147179
5-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxyaniline
CID 79527850

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-6-chloro-1,3-benzothiazole?
The IUPAC name of 2-(3-bromophenyl)-6-chloro-1,3-benzothiazole (CID 95910629) is 2-(3-bromophenyl)-6-chloro-1,3-benzothiazole.
What is the SMILES notation for 2-(3-bromophenyl)-6-chloro-1,3-benzothiazole?
The canonical SMILES for 2-(3-bromophenyl)-6-chloro-1,3-benzothiazole is Clc1ccc2nc(-c3cccc(Br)c3)sc2c1.
What is the InChIKey of 2-(3-bromophenyl)-6-chloro-1,3-benzothiazole?
The InChIKey is LDSDMBSZTKUVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClNS/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(15)7-12(11)17-13/h1-7H.
What are the key properties of 2-(3-bromophenyl)-6-chloro-1,3-benzothiazole?
2-(3-bromophenyl)-6-chloro-1,3-benzothiazole has a molecular weight of 324.63 g/mol, XLogP of 5.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-6-chloro-1,3-benzothiazole is sourced from PubChem (CID 95910629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).