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

C15H10BrCl2NS — CID 66460949

IUPAC2-[2-(4-bromo-2-chlorophenyl)-2-chloroethyl]-1,3-benzothiazole
SMILESClc1cc(Br)ccc1C(Cl)Cc1nc2ccccc2s1
InChIInChI=1S/C15H10BrCl2NS/c16-9-5-6-10(11(17)7-9)12(18)8-15-19-13-3-1-2-4-14(13)20-15/h1-7,12H,8H2
InChIKeyTUDORMZLRBHZSD-UHFFFAOYSA-N
MW387.13 g/mol
LogP6.23
Rot. Bonds3

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

2-[2-(4-bromo-2-chlorophenyl)-2-chloroethyl]-1,3-benzothiazole (PubChem CID 66460949) has the molecular formula C15H10BrCl2NS and a molecular weight of 387.13 g/mol. Its IUPAC name is 2-[2-(4-bromo-2-chlorophenyl)-2-chloroethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(4-bromo-2-chlorophenyl)-2-chloroethyl]-1,3-benzothiazole
PubChem CID66460949
Molecular FormulaC15H10BrCl2NS
Molecular Weight387.13 g/mol
Exact Mass384.91
IUPAC Name2-[2-(4-bromo-2-chlorophenyl)-2-chloroethyl]-1,3-benzothiazole
SMILESClc1cc(Br)ccc1C(Cl)Cc1nc2ccccc2s1
InChIInChI=1S/C15H10BrCl2NS/c16-9-5-6-10(11(17)7-9)12(18)8-15-19-13-3-1-2-4-14(13)20-15/h1-7,12H,8H2
InChIKeyTUDORMZLRBHZSD-UHFFFAOYSA-N
XLogP6.23
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.13
LogP ≤ 56.23
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-bromo-2-(4-bromo-2-chlorophenyl)ethyl]-1,3-benzothiazole
CID 66460240
2-[2-(5-bromo-2-methylphenyl)-2-chloroethyl]-1,3-benzothiazole
CID 66460951
2-[2-chloro-2-(2-methylphenyl)ethyl]-1,3-benzothiazole
CID 66458930
2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole
CID 66459136
2-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-1,3-benzothiazole
CID 115370364
2-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)ethanamine
CID 43118698
1-(1,3-benzothiazol-2-yl)-3-(3,4-dichlorophenyl)propan-2-amine
CID 79826359
2-[3-bromo-2-(3-bromophenyl)propyl]-1,3-benzothiazole
CID 104632483
2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547
4-bromo-2-chloro-1-[1-chloro-2-(2-fluorophenyl)ethyl]benzene
CID 63544049
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2-chloro-N-methylbenzenesulfonamide
CID 27664967
2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole
CID 66459132

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-2-chlorophenyl)-2-chloroethyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(4-bromo-2-chlorophenyl)-2-chloroethyl]-1,3-benzothiazole (CID 66460949) is 2-[2-(4-bromo-2-chlorophenyl)-2-chloroethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(4-bromo-2-chlorophenyl)-2-chloroethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(4-bromo-2-chlorophenyl)-2-chloroethyl]-1,3-benzothiazole is Clc1cc(Br)ccc1C(Cl)Cc1nc2ccccc2s1.
What is the InChIKey of 2-[2-(4-bromo-2-chlorophenyl)-2-chloroethyl]-1,3-benzothiazole?
The InChIKey is TUDORMZLRBHZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrCl2NS/c16-9-5-6-10(11(17)7-9)12(18)8-15-19-13-3-1-2-4-14(13)20-15/h1-7,12H,8H2.
What are the key properties of 2-[2-(4-bromo-2-chlorophenyl)-2-chloroethyl]-1,3-benzothiazole?
2-[2-(4-bromo-2-chlorophenyl)-2-chloroethyl]-1,3-benzothiazole has a molecular weight of 387.13 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-2-chlorophenyl)-2-chloroethyl]-1,3-benzothiazole is sourced from PubChem (CID 66460949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).