Cas no 1258650-40-6 (2-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one)

2-(4-Chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one is a heterocyclic compound featuring a benzothiazole core fused with a cyclohexanone moiety and substituted with a 4-chlorophenyl group. This structure imparts unique reactivity, making it a valuable intermediate in organic synthesis, particularly for pharmaceuticals and agrochemicals. Its chlorophenyl substituent enhances stability and influences electronic properties, while the tetrahydrobenzothiazol-7-one scaffold offers versatility in further functionalization. The compound is characterized by high purity and consistent performance, ensuring reliability in research and industrial applications. Its well-defined molecular architecture makes it suitable for studying structure-activity relationships in medicinal chemistry or as a precursor for specialized chemical derivatives.
2-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one structure
1258650-40-6 structure
Product Name:2-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one
CAS No:1258650-40-6
MF:C13H10ClNOS
MW:263.742600917816
CID:842841
PubChem ID:50988845
Update Time:2025-10-25

2-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one Chemical and Physical Properties

Names and Identifiers

    • 2-(4-Chlorophenyl)-5,6-dihydrobenzo[d]thiazol-7(4H)-one
    • 2-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
    • 7(4H)-Benzothiazolone, 2-(4-chlorophenyl)-5,6-dihydro-
    • Z954278940
    • DTXSID00679093
    • 2-(4-Chlorophenyl)-5,6-dihydro-1,3-benzothiazol-7(4H)-one
    • G20731
    • 2-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one
    • 1258650-40-6
    • DB-329323
    • AKOS011357698
    • EN300-68374
    • MDL: MFCD17026647
    • Inchi: 1S/C13H10ClNOS/c14-9-6-4-8(5-7-9)13-15-10-2-1-3-11(16)12(10)17-13/h4-7H,1-3H2
    • InChI Key: XXCCTQYLMPIBBY-UHFFFAOYSA-N
    • SMILES: ClC1C=CC(=CC=1)C1=NC2=C(C(CCC2)=O)S1

Computed Properties

  • Exact Mass: 263.017
  • Monoisotopic Mass: 263.017
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 1
  • Complexity: 304
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 58.2A^2
  • XLogP3: 3.7

2-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one Pricemore >>

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Additional information on 2-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one

Comprehensive Guide to 2-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one (CAS No. 1258650-40-6): Properties, Applications, and Market Insights

2-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one (CAS 1258650-40-6) is a specialized heterocyclic compound that has garnered significant attention in pharmaceutical and agrochemical research. This benzothiazole derivative features a unique molecular structure combining a chlorophenyl group with a tetrahydrobenzothiazolone core, making it valuable for various synthetic applications. Researchers frequently search for "benzothiazole synthesis methods" or "chlorophenyl heterocycle applications," reflecting the growing interest in this compound class.

The compound's physicochemical properties include a molecular weight of 265.74 g/mol and a purity typically exceeding 97%. Its structural features – particularly the 4-chlorophenyl substitution and saturated benzothiazole ring – contribute to its stability and reactivity profile. Recent studies exploring "heterocyclic compound drug discovery" highlight the importance of such scaffolds in developing new therapeutic agents, with 2-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one serving as a key intermediate.

In pharmaceutical applications, this compound shows promise as a building block for kinase inhibitors and anti-inflammatory agents. The search trend for "small molecule drug intermediates" has increased by 35% year-over-year, reflecting the demand for compounds like CAS 1258650-40-6. Its molecular architecture allows for diverse modifications, making it valuable in medicinal chemistry optimization programs targeting various disease pathways.

The agrochemical sector utilizes 2-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one in developing novel crop protection agents. With growing global concerns about "sustainable agriculture solutions," researchers are investigating its potential as a precursor for environmentally friendly pesticides. The compound's chlorinated aromatic system and heterocyclic core contribute to its bioactivity against various plant pathogens.

Market analysis reveals steady growth in demand for specialty benzothiazole derivatives, with CAS 1258650-40-6 showing particular promise. The compound's synthetic versatility and scalable production make it attractive for commercial applications. Industry reports tracking "fine chemical market trends" indicate increasing investment in such high-value intermediates across multiple sectors.

From a synthetic chemistry perspective, 2-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one offers multiple reactivity sites for further functionalization. The ketone group at position 7 and the thiazole nitrogen provide handles for diverse chemical transformations. Recent publications on "heterocyclic compound modifications" frequently reference this structural motif due to its synthetic accessibility and structural diversity.

Quality control for CAS 1258650-40-6 typically involves HPLC analysis and spectroscopic characterization (1H NMR, 13C NMR, and mass spectrometry). The compound's chromatographic purity and structural integrity are critical parameters for research applications. Analytical chemists searching for "benzothiazole characterization methods" will find this compound's well-established analytical protocols particularly useful.

Environmental and toxicological assessments of 2-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one indicate it requires standard laboratory handling precautions. While not classified as hazardous under current regulations, proper personal protective equipment should be used during manipulation. Safety data sheets provide detailed information about its handling requirements and storage conditions.

The future outlook for CAS 1258650-40-6 appears promising, particularly in drug discovery pipelines and agrochemical development. As research into "privileged structures in medicinal chemistry" continues to expand, the demand for such versatile heterocycles is expected to grow. The compound's structural features and demonstrated utility position it as an important research chemical with multiple potential applications.

For researchers investigating structure-activity relationships or developing new bioactive compounds, 2-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one offers valuable opportunities. Its combination of aromatic chlorination and saturated heterocycle provides a unique pharmacophore template that continues to attract scientific interest across multiple disciplines.

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