3-benzyl-1,3-benzothiazol-3-ium bromide

C14H12BrNS — CID 2843089

IUPAC3-benzyl-1,3-benzothiazol-3-ium bromide
SMILES[Br-].c1ccc(C[n+]2csc3ccccc32)cc1
InChIInChI=1S/C14H12NS.BrH/c1-2-6-12(7-3-1)10-15-11-16-14-9-5-4-8-13(14)15;/h1-9,11H,10H2;1H/q+1;/p-1
InChIKeyKRPUXJPMHKGIRZ-UHFFFAOYSA-M
MW306.23 g/mol
LogP0.24
Rot. Bonds2

About 3-benzyl-1,3-benzothiazol-3-ium bromide

3-benzyl-1,3-benzothiazol-3-ium bromide (PubChem CID 2843089) has the molecular formula C14H12BrNS and a molecular weight of 306.23 g/mol. Its IUPAC name is 3-benzyl-1,3-benzothiazol-3-ium bromide.

Molecular Properties

Compound Name3-benzyl-1,3-benzothiazol-3-ium bromide
PubChem CID2843089
Molecular FormulaC14H12BrNS
Molecular Weight306.23 g/mol
Exact Mass304.99
IUPAC Name3-benzyl-1,3-benzothiazol-3-ium bromide
SMILES[Br-].c1ccc(C[n+]2csc3ccccc32)cc1
InChIInChI=1S/C14H12NS.BrH/c1-2-6-12(7-3-1)10-15-11-16-14-9-5-4-8-13(14)15;/h1-9,11H,10H2;1H/q+1;/p-1
InChIKeyKRPUXJPMHKGIRZ-UHFFFAOYSA-M
XLogP0.24
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1,3-benzothiazol-3-ium bromide?
The IUPAC name of 3-benzyl-1,3-benzothiazol-3-ium bromide (CID 2843089) is 3-benzyl-1,3-benzothiazol-3-ium bromide.
What is the SMILES notation for 3-benzyl-1,3-benzothiazol-3-ium bromide?
The canonical SMILES for 3-benzyl-1,3-benzothiazol-3-ium bromide is [Br-].c1ccc(C[n+]2csc3ccccc32)cc1.
What is the InChIKey of 3-benzyl-1,3-benzothiazol-3-ium bromide?
The InChIKey is KRPUXJPMHKGIRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12NS.BrH/c1-2-6-12(7-3-1)10-15-11-16-14-9-5-4-8-13(14)15;/h1-9,11H,10H2;1H/q+1;/p-1.
What are the key properties of 3-benzyl-1,3-benzothiazol-3-ium bromide?
3-benzyl-1,3-benzothiazol-3-ium bromide has a molecular weight of 306.23 g/mol, XLogP of 0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,3-benzothiazol-3-ium bromide is sourced from PubChem (CID 2843089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).