2-(4-bromo-3-chlorophenyl)-1,3-benzothiazole

C13H7BrClNS — CID 94675121

IUPAC2-(4-bromo-3-chlorophenyl)-1,3-benzothiazole
SMILESClc1cc(-c2nc3ccccc3s2)ccc1Br
InChIInChI=1S/C13H7BrClNS/c14-9-6-5-8(7-10(9)15)13-16-11-3-1-2-4-12(11)17-13/h1-7H
InChIKeyQXVBHYDMUPYTTR-UHFFFAOYSA-N
MW324.63 g/mol
LogP5.38
Rot. Bonds1

About 2-(4-bromo-3-chlorophenyl)-1,3-benzothiazole

2-(4-bromo-3-chlorophenyl)-1,3-benzothiazole (PubChem CID 94675121) has the molecular formula C13H7BrClNS and a molecular weight of 324.63 g/mol. Its IUPAC name is 2-(4-bromo-3-chlorophenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-bromo-3-chlorophenyl)-1,3-benzothiazole
PubChem CID94675121
Molecular FormulaC13H7BrClNS
Molecular Weight324.63 g/mol
Exact Mass322.92
IUPAC Name2-(4-bromo-3-chlorophenyl)-1,3-benzothiazole
SMILESClc1cc(-c2nc3ccccc3s2)ccc1Br
InChIInChI=1S/C13H7BrClNS/c14-9-6-5-8(7-10(9)15)13-16-11-3-1-2-4-12(11)17-13/h1-7H
InChIKeyQXVBHYDMUPYTTR-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

2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
CID 50849600
5-(1,3-benzothiazol-2-yl)-2-bromoaniline
CID 762786
2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole
CID 139449990
2-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole
CID 126272669
2-[3-(4-bromophenyl)-5-chlorophenyl]-1,3-benzothiazole
CID 156550838
2-(2,6-dibromo-3-chlorophenyl)-1,3-benzothiazole
CID 122398341
2-[3-[3-(3-chlorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291592
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-bromobenzamide
CID 2283555
4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
CID 3027254
CID 89196676
CID 89196676
N-[4-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-5-bromofuran-2-carboxamide
CID 46364001
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-chlorophenyl)-1,3-benzothiazole?
The IUPAC name of 2-(4-bromo-3-chlorophenyl)-1,3-benzothiazole (CID 94675121) is 2-(4-bromo-3-chlorophenyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(4-bromo-3-chlorophenyl)-1,3-benzothiazole?
The canonical SMILES for 2-(4-bromo-3-chlorophenyl)-1,3-benzothiazole is Clc1cc(-c2nc3ccccc3s2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-chlorophenyl)-1,3-benzothiazole?
The InChIKey is QXVBHYDMUPYTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClNS/c14-9-6-5-8(7-10(9)15)13-16-11-3-1-2-4-12(11)17-13/h1-7H.
What are the key properties of 2-(4-bromo-3-chlorophenyl)-1,3-benzothiazole?
2-(4-bromo-3-chlorophenyl)-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-(4-bromo-3-chlorophenyl)-1,3-benzothiazole is sourced from PubChem (CID 94675121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).