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2-Chlorodibenzo[b,f][1,4]thiazepin-11(10H)-one

  • CAS No. 3159-04-4

  • Cat. No. CS-0151387
  • Purity≥98%
  • MDL No.None

*For research and further manufacturing use only, not for direct human use.

2-Chlorodibenzo[b,f][1,4]thiazepin-11(10H)-one|CS-0151387

Structure of 3159-04-4

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General Information

  • CAS No. 3159-04-4
  • Cat. No. CS-0151387
  • Purity ≥98%
  • MDL No. None
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₃H₈ClNOS
  • Molecular Weight 261.73
  • Synonym(s) Dibenzo[b,f][1,4]thiazepin-11(10H)-one, 2-chloro-
  • SMILES ClC1=CC=2C(NC3=CC=CC=C3SC2C=C1)=O

Description

2-Chlorodibenzo[b,f][1,4]thiazepin-11(10H)-one features a rigid, polycyclic scaffold with a chlorine substituent at the 2-position, enhancing electron-withdrawing character and metabolic stability. This structure integrates well into bioactive molecule design, particularly for kinase inhibitors and CNS-targeted therapeutics. The lactam functionality supports hydrogen bonding interactions, while the fused aromatic system promotes planarity and π-stacking potential.

Application

2-Chlorodibenzo[b,f][1,4]thiazepin-11(10H)-one serves as a versatile heterocyclic building block for medicinal chemistry campaigns, enabling direct functionalization at the C-2 position and facilitating downstream derivatization via nucleophilic substitution. Its rigid, planar structure enhances binding affinity in target-directed synthesis, while the thiazepinone core exhibits bench stability and compatibility with standard coupling reactions. The molecule functions effectively in the construction of complex scaffolds relevant to kinase inhibitors and CNS-targeted therapeutics.

Safety Information

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GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

  • TPSA   29.1
  • LogP   4.0569
  • H_Acceptors   2
  • H_Donors   1
  • Rotatable_Bonds   0

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