6-(6-bromohexoxy)-3-(4-bromophenyl)-1,2-benzothiazole

C19H19Br2NOS — CID 11134474

IUPAC6-(6-bromohexoxy)-3-(4-bromophenyl)-1,2-benzothiazole
SMILESBrCCCCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIInChI=1S/C19H19Br2NOS/c20-11-3-1-2-4-12-23-16-9-10-17-18(13-16)24-22-19(17)14-5-7-15(21)8-6-14/h5-10,13H,1-4,11-12H2
InChIKeyVGKPKLZLCZVWRH-UHFFFAOYSA-N
MW469.24 g/mol
LogP7.06
Rot. Bonds8

About 6-(6-bromohexoxy)-3-(4-bromophenyl)-1,2-benzothiazole

6-(6-bromohexoxy)-3-(4-bromophenyl)-1,2-benzothiazole (PubChem CID 11134474) has the molecular formula C19H19Br2NOS and a molecular weight of 469.24 g/mol. Its IUPAC name is 6-(6-bromohexoxy)-3-(4-bromophenyl)-1,2-benzothiazole.

Molecular Properties

Compound Name6-(6-bromohexoxy)-3-(4-bromophenyl)-1,2-benzothiazole
PubChem CID11134474
Molecular FormulaC19H19Br2NOS
Molecular Weight469.24 g/mol
Exact Mass466.96
IUPAC Name6-(6-bromohexoxy)-3-(4-bromophenyl)-1,2-benzothiazole
SMILESBrCCCCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIInChI=1S/C19H19Br2NOS/c20-11-3-1-2-4-12-23-16-9-10-17-18(13-16)24-22-19(17)14-5-7-15(21)8-6-14/h5-10,13H,1-4,11-12H2
InChIKeyVGKPKLZLCZVWRH-UHFFFAOYSA-N
XLogP7.06
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.24
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(6-bromohexoxy)-3-(4-bromophenyl)-1,2-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 6-(6-bromohexoxy)-3-(4-bromophenyl)-1,2-benzothiazole?
The IUPAC name of 6-(6-bromohexoxy)-3-(4-bromophenyl)-1,2-benzothiazole (CID 11134474) is 6-(6-bromohexoxy)-3-(4-bromophenyl)-1,2-benzothiazole.
What is the SMILES notation for 6-(6-bromohexoxy)-3-(4-bromophenyl)-1,2-benzothiazole?
The canonical SMILES for 6-(6-bromohexoxy)-3-(4-bromophenyl)-1,2-benzothiazole is BrCCCCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1.
What is the InChIKey of 6-(6-bromohexoxy)-3-(4-bromophenyl)-1,2-benzothiazole?
The InChIKey is VGKPKLZLCZVWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Br2NOS/c20-11-3-1-2-4-12-23-16-9-10-17-18(13-16)24-22-19(17)14-5-7-15(21)8-6-14/h5-10,13H,1-4,11-12H2.
What are the key properties of 6-(6-bromohexoxy)-3-(4-bromophenyl)-1,2-benzothiazole?
6-(6-bromohexoxy)-3-(4-bromophenyl)-1,2-benzothiazole has a molecular weight of 469.24 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bromohexoxy)-3-(4-bromophenyl)-1,2-benzothiazole is sourced from PubChem (CID 11134474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).