2-[2-(5-bromo-2-methylphenyl)-2-chloroethyl]-1,3-benzothiazole

C16H13BrClNS — CID 66460951

IUPAC2-[2-(5-bromo-2-methylphenyl)-2-chloroethyl]-1,3-benzothiazole
SMILESCc1ccc(Br)cc1C(Cl)Cc1nc2ccccc2s1
InChIInChI=1S/C16H13BrClNS/c1-10-6-7-11(17)8-12(10)13(18)9-16-19-14-4-2-3-5-15(14)20-16/h2-8,13H,9H2,1H3
InChIKeyBHZSRHMXBZKLBF-UHFFFAOYSA-N
MW366.71 g/mol
LogP5.89
Rot. Bonds3

About 2-[2-(5-bromo-2-methylphenyl)-2-chloroethyl]-1,3-benzothiazole

2-[2-(5-bromo-2-methylphenyl)-2-chloroethyl]-1,3-benzothiazole (PubChem CID 66460951) has the molecular formula C16H13BrClNS and a molecular weight of 366.71 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-methylphenyl)-2-chloroethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(5-bromo-2-methylphenyl)-2-chloroethyl]-1,3-benzothiazole
PubChem CID66460951
Molecular FormulaC16H13BrClNS
Molecular Weight366.71 g/mol
Exact Mass364.96
IUPAC Name2-[2-(5-bromo-2-methylphenyl)-2-chloroethyl]-1,3-benzothiazole
SMILESCc1ccc(Br)cc1C(Cl)Cc1nc2ccccc2s1
InChIInChI=1S/C16H13BrClNS/c1-10-6-7-11(17)8-12(10)13(18)9-16-19-14-4-2-3-5-15(14)20-16/h2-8,13H,9H2,1H3
InChIKeyBHZSRHMXBZKLBF-UHFFFAOYSA-N
XLogP5.89
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.71
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-2-(2-methylphenyl)ethyl]-1,3-benzothiazole
CID 66458930
2-[2-(4-bromo-2-chlorophenyl)-2-chloroethyl]-1,3-benzothiazole
CID 66460949
2-[2-bromo-2-(5-chloro-2-methylphenyl)ethyl]-1,3-benzothiazole
CID 82890302
2-[2-(5-bromo-2-methylphenyl)-2-chloroethyl]quinoline
CID 66459957
2-[2-bromo-2-(4-bromo-2-chlorophenyl)ethyl]-1,3-benzothiazole
CID 66460240
2-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-1,3-benzothiazole
CID 115370364
2-(1,3-benzothiazol-2-yl)-1-(5-chloro-2-methylphenyl)-N-methylethanamine
CID 82871636
2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547
[2-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)ethyl]hydrazine
CID 105325082
2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole
CID 66459136
2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole
CID 66459132
2-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)ethanamine
CID 43118698

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-methylphenyl)-2-chloroethyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(5-bromo-2-methylphenyl)-2-chloroethyl]-1,3-benzothiazole (CID 66460951) is 2-[2-(5-bromo-2-methylphenyl)-2-chloroethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(5-bromo-2-methylphenyl)-2-chloroethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(5-bromo-2-methylphenyl)-2-chloroethyl]-1,3-benzothiazole is Cc1ccc(Br)cc1C(Cl)Cc1nc2ccccc2s1.
What is the InChIKey of 2-[2-(5-bromo-2-methylphenyl)-2-chloroethyl]-1,3-benzothiazole?
The InChIKey is BHZSRHMXBZKLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNS/c1-10-6-7-11(17)8-12(10)13(18)9-16-19-14-4-2-3-5-15(14)20-16/h2-8,13H,9H2,1H3.
What are the key properties of 2-[2-(5-bromo-2-methylphenyl)-2-chloroethyl]-1,3-benzothiazole?
2-[2-(5-bromo-2-methylphenyl)-2-chloroethyl]-1,3-benzothiazole has a molecular weight of 366.71 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-methylphenyl)-2-chloroethyl]-1,3-benzothiazole is sourced from PubChem (CID 66460951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).