2-[2-bromo-2-(4-bromo-2-chlorophenyl)ethyl]-1,3-benzothiazole

C15H10Br2ClNS — CID 66460240

IUPAC2-[2-bromo-2-(4-bromo-2-chlorophenyl)ethyl]-1,3-benzothiazole
SMILESClc1cc(Br)ccc1C(Br)Cc1nc2ccccc2s1
InChIInChI=1S/C15H10Br2ClNS/c16-9-5-6-10(12(18)7-9)11(17)8-15-19-13-3-1-2-4-14(13)20-15/h1-7,11H,8H2
InChIKeyYCDOVDJCZLJEIW-UHFFFAOYSA-N
MW431.58 g/mol
LogP6.39
Rot. Bonds3

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

2-[2-bromo-2-(4-bromo-2-chlorophenyl)ethyl]-1,3-benzothiazole (PubChem CID 66460240) has the molecular formula C15H10Br2ClNS and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-[2-bromo-2-(4-bromo-2-chlorophenyl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-bromo-2-(4-bromo-2-chlorophenyl)ethyl]-1,3-benzothiazole
PubChem CID66460240
Molecular FormulaC15H10Br2ClNS
Molecular Weight431.58 g/mol
Exact Mass428.86
IUPAC Name2-[2-bromo-2-(4-bromo-2-chlorophenyl)ethyl]-1,3-benzothiazole
SMILESClc1cc(Br)ccc1C(Br)Cc1nc2ccccc2s1
InChIInChI=1S/C15H10Br2ClNS/c16-9-5-6-10(12(18)7-9)11(17)8-15-19-13-3-1-2-4-14(13)20-15/h1-7,11H,8H2
InChIKeyYCDOVDJCZLJEIW-UHFFFAOYSA-N
XLogP6.39
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 56.39
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-(4-bromo-2-chlorophenyl)-2-chloroethyl]-1,3-benzothiazole
CID 66460949
2-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-1,3-benzothiazole
CID 115370364
2-[2-bromo-2-(5-chloro-2-methylphenyl)ethyl]-1,3-benzothiazole
CID 82890302
2-[2-bromo-2-(2,3,4-trifluorophenyl)ethyl]-1,3-benzothiazole
CID 79755788
2-[2-(5-bromo-2-methylphenyl)-2-chloroethyl]-1,3-benzothiazole
CID 66460951
2-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,3-benzothiazole
CID 66460253
2-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)ethanamine
CID 43118698
2-[3-bromo-2-(3-bromophenyl)propyl]-1,3-benzothiazole
CID 104632483
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2-chloro-N-methylbenzenesulfonamide
CID 27664967
3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propan-1-ol
CID 104632394
2-[2-bromo-2-(4-ethoxyphenyl)ethyl]-1,3-benzothiazole
CID 66460052
1-(1,3-benzothiazol-2-yl)-3-(3,4-dichlorophenyl)propan-2-amine
CID 79826359

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(4-bromo-2-chlorophenyl)ethyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-bromo-2-(4-bromo-2-chlorophenyl)ethyl]-1,3-benzothiazole (CID 66460240) is 2-[2-bromo-2-(4-bromo-2-chlorophenyl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-bromo-2-(4-bromo-2-chlorophenyl)ethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-bromo-2-(4-bromo-2-chlorophenyl)ethyl]-1,3-benzothiazole is Clc1cc(Br)ccc1C(Br)Cc1nc2ccccc2s1.
What is the InChIKey of 2-[2-bromo-2-(4-bromo-2-chlorophenyl)ethyl]-1,3-benzothiazole?
The InChIKey is YCDOVDJCZLJEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2ClNS/c16-9-5-6-10(12(18)7-9)11(17)8-15-19-13-3-1-2-4-14(13)20-15/h1-7,11H,8H2.
What are the key properties of 2-[2-bromo-2-(4-bromo-2-chlorophenyl)ethyl]-1,3-benzothiazole?
2-[2-bromo-2-(4-bromo-2-chlorophenyl)ethyl]-1,3-benzothiazole has a molecular weight of 431.58 g/mol, XLogP of 6.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(4-bromo-2-chlorophenyl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 66460240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).