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

C16H13Br2NOS — CID 115370364

IUPAC2-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-1,3-benzothiazole
SMILESCOc1cc(Br)ccc1C(Br)Cc1nc2ccccc2s1
InChIInChI=1S/C16H13Br2NOS/c1-20-14-8-10(17)6-7-11(14)12(18)9-16-19-13-4-2-3-5-15(13)21-16/h2-8,12H,9H2,1H3
InChIKeyWUASMGKKVLNGSA-UHFFFAOYSA-N
MW427.16 g/mol
LogP5.75
Rot. Bonds4

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

2-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-1,3-benzothiazole (PubChem CID 115370364) has the molecular formula C16H13Br2NOS and a molecular weight of 427.16 g/mol. Its IUPAC name is 2-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-1,3-benzothiazole
PubChem CID115370364
Molecular FormulaC16H13Br2NOS
Molecular Weight427.16 g/mol
Exact Mass424.91
IUPAC Name2-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-1,3-benzothiazole
SMILESCOc1cc(Br)ccc1C(Br)Cc1nc2ccccc2s1
InChIInChI=1S/C16H13Br2NOS/c1-20-14-8-10(17)6-7-11(14)12(18)9-16-19-13-4-2-3-5-15(13)21-16/h2-8,12H,9H2,1H3
InChIKeyWUASMGKKVLNGSA-UHFFFAOYSA-N
XLogP5.75
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.16
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-1,3-benzothiazole (CID 115370364) is 2-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-1,3-benzothiazole is COc1cc(Br)ccc1C(Br)Cc1nc2ccccc2s1.
What is the InChIKey of 2-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-1,3-benzothiazole?
The InChIKey is WUASMGKKVLNGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2NOS/c1-20-14-8-10(17)6-7-11(14)12(18)9-16-19-13-4-2-3-5-15(13)21-16/h2-8,12H,9H2,1H3.
What are the key properties of 2-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-1,3-benzothiazole?
2-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-1,3-benzothiazole has a molecular weight of 427.16 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 115370364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).