2-[2-(2,4-dibromophenoxy)ethoxy]-1,3-benzothiazole

C15H11Br2NO2S — CID 162670619

IUPAC2-[2-(2,4-dibromophenoxy)ethoxy]-1,3-benzothiazole
SMILESBrc1ccc(OCCOc2nc3ccccc3s2)c(Br)c1
InChIInChI=1S/C15H11Br2NO2S/c16-10-5-6-13(11(17)9-10)19-7-8-20-15-18-12-3-1-2-4-14(12)21-15/h1-6,9H,7-8H2
InChIKeyJHSHLTXJUVAREQ-UHFFFAOYSA-N
MW429.13 g/mol
LogP5.28
Rot. Bonds5

About 2-[2-(2,4-dibromophenoxy)ethoxy]-1,3-benzothiazole

2-[2-(2,4-dibromophenoxy)ethoxy]-1,3-benzothiazole (PubChem CID 162670619) has the molecular formula C15H11Br2NO2S and a molecular weight of 429.13 g/mol. Its IUPAC name is 2-[2-(2,4-dibromophenoxy)ethoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(2,4-dibromophenoxy)ethoxy]-1,3-benzothiazole
PubChem CID162670619
Molecular FormulaC15H11Br2NO2S
Molecular Weight429.13 g/mol
Exact Mass426.89
IUPAC Name2-[2-(2,4-dibromophenoxy)ethoxy]-1,3-benzothiazole
SMILESBrc1ccc(OCCOc2nc3ccccc3s2)c(Br)c1
InChIInChI=1S/C15H11Br2NO2S/c16-10-5-6-13(11(17)9-10)19-7-8-20-15-18-12-3-1-2-4-14(12)21-15/h1-6,9H,7-8H2
InChIKeyJHSHLTXJUVAREQ-UHFFFAOYSA-N
XLogP5.28
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.13
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dibromophenoxy)ethoxy]-1,3-benzothiazole?
The IUPAC name of 2-[2-(2,4-dibromophenoxy)ethoxy]-1,3-benzothiazole (CID 162670619) is 2-[2-(2,4-dibromophenoxy)ethoxy]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(2,4-dibromophenoxy)ethoxy]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(2,4-dibromophenoxy)ethoxy]-1,3-benzothiazole is Brc1ccc(OCCOc2nc3ccccc3s2)c(Br)c1.
What is the InChIKey of 2-[2-(2,4-dibromophenoxy)ethoxy]-1,3-benzothiazole?
The InChIKey is JHSHLTXJUVAREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2NO2S/c16-10-5-6-13(11(17)9-10)19-7-8-20-15-18-12-3-1-2-4-14(12)21-15/h1-6,9H,7-8H2.
What are the key properties of 2-[2-(2,4-dibromophenoxy)ethoxy]-1,3-benzothiazole?
2-[2-(2,4-dibromophenoxy)ethoxy]-1,3-benzothiazole has a molecular weight of 429.13 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dibromophenoxy)ethoxy]-1,3-benzothiazole is sourced from PubChem (CID 162670619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).