3-benzyl-6-chloro-1,3-benzothiazol-3-ium

C14H11ClNS+ — CID 796465

IUPAC3-benzyl-6-chloro-1,3-benzothiazol-3-ium
SMILESClc1ccc2c(c1)sc[n+]2Cc1ccccc1
InChIInChI=1S/C14H11ClNS/c15-12-6-7-13-14(8-12)17-10-16(13)9-11-4-2-1-3-5-11/h1-8,10H,9H2/q+1
InChIKeyTWUAXRNPSYZBFI-UHFFFAOYSA-N
MW260.77 g/mol
LogP3.89
Rot. Bonds2

About 3-benzyl-6-chloro-1,3-benzothiazol-3-ium

3-benzyl-6-chloro-1,3-benzothiazol-3-ium (PubChem CID 796465) has the molecular formula C14H11ClNS+ and a molecular weight of 260.77 g/mol. Its IUPAC name is 3-benzyl-6-chloro-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-benzyl-6-chloro-1,3-benzothiazol-3-ium
PubChem CID796465
Molecular FormulaC14H11ClNS+
Molecular Weight260.77 g/mol
Exact Mass260.03
IUPAC Name3-benzyl-6-chloro-1,3-benzothiazol-3-ium
SMILESClc1ccc2c(c1)sc[n+]2Cc1ccccc1
InChIInChI=1S/C14H11ClNS/c15-12-6-7-13-14(8-12)17-10-16(13)9-11-4-2-1-3-5-11/h1-8,10H,9H2/q+1
InChIKeyTWUAXRNPSYZBFI-UHFFFAOYSA-N
XLogP3.89
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.77
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-benzyl-6-chloro-1,3-benzothiazol-3-ium 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-6-chloro-1,3-benzothiazol-3-ium?
The IUPAC name of 3-benzyl-6-chloro-1,3-benzothiazol-3-ium (CID 796465) is 3-benzyl-6-chloro-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-benzyl-6-chloro-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-benzyl-6-chloro-1,3-benzothiazol-3-ium is Clc1ccc2c(c1)sc[n+]2Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-chloro-1,3-benzothiazol-3-ium?
The InChIKey is TWUAXRNPSYZBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClNS/c15-12-6-7-13-14(8-12)17-10-16(13)9-11-4-2-1-3-5-11/h1-8,10H,9H2/q+1.
What are the key properties of 3-benzyl-6-chloro-1,3-benzothiazol-3-ium?
3-benzyl-6-chloro-1,3-benzothiazol-3-ium has a molecular weight of 260.77 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-chloro-1,3-benzothiazol-3-ium is sourced from PubChem (CID 796465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).