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

C15H12BrNO2S — CID 162677137

IUPAC2-[2-(4-bromophenoxy)ethoxy]-1,3-benzothiazole
SMILESBrc1ccc(OCCOc2nc3ccccc3s2)cc1
InChIInChI=1S/C15H12BrNO2S/c16-11-5-7-12(8-6-11)18-9-10-19-15-17-13-3-1-2-4-14(13)20-15/h1-8H,9-10H2
InChIKeyULWJVHLTBAMOOA-UHFFFAOYSA-N
MW350.24 g/mol
LogP4.52
Rot. Bonds5

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

2-[2-(4-bromophenoxy)ethoxy]-1,3-benzothiazole (PubChem CID 162677137) has the molecular formula C15H12BrNO2S and a molecular weight of 350.24 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)ethoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)ethoxy]-1,3-benzothiazole
PubChem CID162677137
Molecular FormulaC15H12BrNO2S
Molecular Weight350.24 g/mol
Exact Mass348.98
IUPAC Name2-[2-(4-bromophenoxy)ethoxy]-1,3-benzothiazole
SMILESBrc1ccc(OCCOc2nc3ccccc3s2)cc1
InChIInChI=1S/C15H12BrNO2S/c16-11-5-7-12(8-6-11)18-9-10-19-15-17-13-3-1-2-4-14(13)20-15/h1-8H,9-10H2
InChIKeyULWJVHLTBAMOOA-UHFFFAOYSA-N
XLogP4.52
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(4-bromophenoxy)ethoxy]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)ethoxy]-1,3-benzothiazole?
The IUPAC name of 2-[2-(4-bromophenoxy)ethoxy]-1,3-benzothiazole (CID 162677137) is 2-[2-(4-bromophenoxy)ethoxy]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(4-bromophenoxy)ethoxy]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(4-bromophenoxy)ethoxy]-1,3-benzothiazole is Brc1ccc(OCCOc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[2-(4-bromophenoxy)ethoxy]-1,3-benzothiazole?
The InChIKey is ULWJVHLTBAMOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2S/c16-11-5-7-12(8-6-11)18-9-10-19-15-17-13-3-1-2-4-14(13)20-15/h1-8H,9-10H2.
What are the key properties of 2-[2-(4-bromophenoxy)ethoxy]-1,3-benzothiazole?
2-[2-(4-bromophenoxy)ethoxy]-1,3-benzothiazole has a molecular weight of 350.24 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)ethoxy]-1,3-benzothiazole is sourced from PubChem (CID 162677137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).