3-(1-Piperazinyl)-1,2-benzisothiazole monohydrochloride

CAS 144010-02-6  ·  C₁₁H₁₄N₃S·HCl  ·  MW 255.77 g/mol

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3D model 3-(1-Piperazinyl)-1,2-benzisothiazole monohydrochloride, CAS 144010-02-6, molecular formula C₁₁H₁₄N₃S·HCl, molar mass 255.77 g/mol

Model views

  • 3-(1-Piperazinyl)-1,2-benzisothiazole monohydrochloride (CAS 144010-02-6) – ball-and-stick 3D model, MolGod Viewer
    ball-and-stick 3D model
  • 3-(1-Piperazinyl)-1,2-benzisothiazole monohydrochloride (CAS 144010-02-6) – skeletal 3D model, MolGod Viewer
    skeletal 3D model
  • 3-(1-Piperazinyl)-1,2-benzisothiazole monohydrochloride (CAS 144010-02-6) – space-filling 3D model, MolGod Viewer
    space-filling 3D model
  • 3-(1-Piperazinyl)-1,2-benzisothiazole monohydrochloride (CAS 144010-02-6) – 2D structure, MolGod Viewer
    2D structure

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About 3-(1-Piperazinyl)-1,2-benzisothiazole monohydrochloride

3-(1-Piperazinyl)-1,2-benzisothiazole monohydrochloride is a chemical compound registered under number CAS 144010-02-6, with the molecular formula C₁₁H₁₄N₃S·HCl, and a molar mass of 255.77 g/mol.

The molecule contains 30 atoms connected by 31 chemical bonds. The full systematic IUPAC name of this compound is 3-piperazin-1-yl-1,2-benzothiazole;hydrochloride. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, polar surface area PSA = 56.4 Ų, 2 donors and 4 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The widget above may be used for educational, research and commercial purposes.

Physicochemical properties
Molecular formulaC₁₁H₁₄N₃S·HCl
Molar mass255.77 g/mol
IUPAC3-piperazin-1-yl-1,2-benzothiazole;hydrochloride
SMILESC1CN(CCN1)C2=NSC3=CC=CC=C32.Cl
InChIKeyDOQLJTKEUIJSKK-UHFFFAOYSA-N
logP (XLogP3)—
PSA56.4 Ų
HBD / HBA2 / 4
PubChem CIDCID 11521711 ↗
GHS safety

Signal word: Warning

GHS02
GHS02
GHS07
GHS07
GHS08
GHS08
GHS09
GHS09

H302 — Harmful if swallowed

H317 — May cause an allergic skin reaction

H319 — Causes serious eye irritation

? — H361f

H400 — Very toxic to aquatic life

H410 — Very toxic to aquatic life with long lasting effects

H361 — Suspected of damaging fertility or the unborn child

Scientific literature

Brak articles naukowych dla CAS 144010-02-6 w PubMed / OpenAlex / Semantic Scholar.

Synonyms
87691-88-1 · UNII-OSY1987N5V · 3-(1-Piperazinyl)-1,2-benzisothiazole monohydrochloride · OSY1987N5V · 4-(1,2-Benzisothiazol-3-yl)piperazine hydrochloride · 1,2-Benzisothiazole, 3-(1-piperazinyl)-, hydrochloride (1:1) · EC 421-310-6 · RefChem:92069 · DTXCID60159048 · 618-049-7 · 144010-02-6 · 3-Piperazinobenzisothiazole hydrochloride · 3-Piperazinyl-1,2-Benzisothiazole Hydrochloride · 3-(Piperazin-1-yl)benzo[d]isothiazole hydrochloride · 3-(1-piperazinyl)-1,2-Benzisothiazole hydrochloride
Data sources
Related molecules
📜 License & provenancePREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94+UFF force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

This substance consists of 2 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
  3. Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
  4. Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
  5. Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
  6. Rappe AK, Casewit CJ, Colwell KS, Goddard WA III, Skiff WM. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc. 1992, 114, 10024-10035. doi:10.1021/ja00051a040
  7. Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
  8. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/11521711
  9. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
3-(1-Piperazinyl)-1,2-benzisothiazole monohydrochloride (CAS 144010-02-6), C₁₁H₁₄N₃S·HCl - 3D ball-and-stick molecular model, engraved element symbols (C H N S Cl), MolGod STL previewDownload image

MG-STL-144010-02-6-ENGRAVED · 378,208 △ · 18 MB · SHA-256 018f1eed7fe1c480

Download 3D model · ENGRAVED · C H N S Cl

3-(1-Piperazinyl)-1,2-benzisothiazole monohydrochloride (CAS 144010-02-6), C₁₁H₁₄N₃S·HCl - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-144010-02-6-NORMAL · 12,960 △ · 633 KB · SHA-256 1e9ab1be2a3a822a

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Model
3-(1-Piperazinyl)-1,2-benzisothiazole monohydrochloride · 144010-02-6
InChIKey
DOQLJTKEUIJSKK-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — 3-(1-Piperazinyl)-1,2-benzisothiazole monohydrochloride (CAS 144010-02-6)
License & provenance record
3-(1-Piperazinyl)-1,2-benzisothiazole monohydrochloride (CAS 144010-02-6) →
MolGod molecule record
3-(1-Piperazinyl)-1,2-benzisothiazole monohydrochloride →
Source data
PubChem CID 11521711 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
1e9ab1be2a3a822a09c025b25d2f169b4f518dc669b8b7023d6bf0e81980dc3b
MD5 (STL)
b381b96abdcba2ae52a295a3a35c476d
Model identifier
MG-STL-144010-02-6
Transformation
MolGod Scientific ball-and-stick mesh
Changes
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
not published yet

This license applies to the MolGod-created STL mesh, not automatically to third-party source material.

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