3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium bromide

C14H11BrClNS — CID 2843219

IUPAC3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium bromide
SMILESClc1ccc(C[n+]2csc3ccccc32)cc1.[Br-]
InChIInChI=1S/C14H11ClNS.BrH/c15-12-7-5-11(6-8-12)9-16-10-17-14-4-2-1-3-13(14)16;/h1-8,10H,9H2;1H/q+1;/p-1
InChIKeyRBYKWIYTYCYFOG-UHFFFAOYSA-M
MW340.67 g/mol
LogP0.89
Rot. Bonds2

About 3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium bromide

3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium bromide (PubChem CID 2843219) has the molecular formula C14H11BrClNS and a molecular weight of 340.67 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium bromide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium bromide
PubChem CID2843219
Molecular FormulaC14H11BrClNS
Molecular Weight340.67 g/mol
Exact Mass338.95
IUPAC Name3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium bromide
SMILESClc1ccc(C[n+]2csc3ccccc32)cc1.[Br-]
InChIInChI=1S/C14H11ClNS.BrH/c15-12-7-5-11(6-8-12)9-16-10-17-14-4-2-1-3-13(14)16;/h1-8,10H,9H2;1H/q+1;/p-1
InChIKeyRBYKWIYTYCYFOG-UHFFFAOYSA-M
XLogP0.89
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.67
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium bromide 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-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium bromide?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium bromide (CID 2843219) is 3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium bromide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium bromide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium bromide is Clc1ccc(C[n+]2csc3ccccc32)cc1.[Br-].
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium bromide?
The InChIKey is RBYKWIYTYCYFOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11ClNS.BrH/c15-12-7-5-11(6-8-12)9-16-10-17-14-4-2-1-3-13(14)16;/h1-8,10H,9H2;1H/q+1;/p-1.
What are the key properties of 3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium bromide?
3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium bromide has a molecular weight of 340.67 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-1,3-benzothiazol-3-ium bromide is sourced from PubChem (CID 2843219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).