3-benzyl-2H-1,3-benzothiazole;hydrobromide

C14H14BrNS — CID 173117012

IUPAC3-benzyl-2H-1,3-benzothiazole;hydrobromide
SMILESBr.c1ccc(CN2CSc3ccccc32)cc1
InChIInChI=1S/C14H13NS.BrH/c1-2-6-12(7-3-1)10-15-11-16-14-9-5-4-8-13(14)15;/h1-9H,10-11H2;1H
InChIKeyPLQXAYRDCZHJQE-UHFFFAOYSA-N
MW308.24 g/mol
LogP4.33
Rot. Bonds2

About 3-benzyl-2H-1,3-benzothiazole;hydrobromide

3-benzyl-2H-1,3-benzothiazole;hydrobromide (PubChem CID 173117012) has the molecular formula C14H14BrNS and a molecular weight of 308.24 g/mol. Its IUPAC name is 3-benzyl-2H-1,3-benzothiazole;hydrobromide.

Molecular Properties

Compound Name3-benzyl-2H-1,3-benzothiazole;hydrobromide
PubChem CID173117012
Molecular FormulaC14H14BrNS
Molecular Weight308.24 g/mol
Exact Mass307.00
IUPAC Name3-benzyl-2H-1,3-benzothiazole;hydrobromide
SMILESBr.c1ccc(CN2CSc3ccccc32)cc1
InChIInChI=1S/C14H13NS.BrH/c1-2-6-12(7-3-1)10-15-11-16-14-9-5-4-8-13(14)15;/h1-9H,10-11H2;1H
InChIKeyPLQXAYRDCZHJQE-UHFFFAOYSA-N
XLogP4.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-benzyl-2H-1,3-benzothiazole;hydrobromide 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 3-benzyl-2H-1,3-benzothiazole;hydrobromide?
The IUPAC name of 3-benzyl-2H-1,3-benzothiazole;hydrobromide (CID 173117012) is 3-benzyl-2H-1,3-benzothiazole;hydrobromide.
What is the SMILES notation for 3-benzyl-2H-1,3-benzothiazole;hydrobromide?
The canonical SMILES for 3-benzyl-2H-1,3-benzothiazole;hydrobromide is Br.c1ccc(CN2CSc3ccccc32)cc1.
What is the InChIKey of 3-benzyl-2H-1,3-benzothiazole;hydrobromide?
The InChIKey is PLQXAYRDCZHJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NS.BrH/c1-2-6-12(7-3-1)10-15-11-16-14-9-5-4-8-13(14)15;/h1-9H,10-11H2;1H.
What are the key properties of 3-benzyl-2H-1,3-benzothiazole;hydrobromide?
3-benzyl-2H-1,3-benzothiazole;hydrobromide has a molecular weight of 308.24 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2H-1,3-benzothiazole;hydrobromide is sourced from PubChem (CID 173117012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).