5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide , CAS No.21868-80-4

CAS: 21868-80-4 Cat. No.: H668365 Molecular Weight: 282.3

Synonyms

5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide | MLS000038106 | SMR000040050 | 5H-benzo[5,6][1,2]thiazino[4,3-h]quinoline 6,6-dioxide | 5H-6-thia-4,5-diaza-chrysene 6,6-dioxide | Oprea1_666568 | CBDivE_011354 | cid_659101 | BDBM36894 | CHEBI:93609 | CY

Storage

Room temperature

Specifications

Synonyms

5H-quinolino[8, 7-c][1, 2]benzothiazine 6, 6-dioxide | MLS000038106 | SMR000040050 | 5H-benzo[5, 6][1, 2]thiazino[4, 3-h]quinoline 6, 6-dioxide | 5H-6-thia-4, 5-diaza-chrysene 6, 6-dioxide | Oprea1_666568 | CBDivE_011354 | cid_659101 | BDBM36894 | CHEBI:93609 | CY

Storage

Room temperature

Product Properties

• ALogP: 2.4

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C3=C(C4=C(C=CC=N4)C=C3)NS2(=O)=O
• IUPAC Name: 5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide
• InChIKey: CYSOFAOLQAYKGU-UHFFFAOYSA-N
• INCHI: 1S/C15H10N2O2S/c18-20(19)13-6-2-1-5-11(13)12-8-7-10-4-3-9-16-14(10)15(12)17-20/h1-9,17H
• Isomeric SMILES: C1=CC=C2C(=C1)C3=C(C4=C(C=CC=N4)C=C3)NS2(=O)=O
• Molecular Weight: 282.3
• Reaxy-Rn: 15746033
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15746033&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazines
• Alternative Parents: Quinolines and derivatives Pyridines and derivatives Organosulfonamides Benzenoids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiazine - Quinoline - Pyridine - Organosulfonic acid amide - Benzenoid - Heteroaromatic compound - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azacycle - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

RELA Tchem Transcription factor p65 (1 Activities)

Discover Target: RELA

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Molecular Weight: 282.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 282.046 Da
• Monoisotopic Mass: 282.046 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 473.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

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2. Wangping Qin, Ruike Zhang, Yan Fu, Jie Chang.  (2023)  Enhancing flame retardancy of poly(lactic acid) with a novel fully biobased flame retardant synthesized from phytic acid and cytosine.  POLYMER INTERNATIONAL,  73  (3): (213-222).  [PMID:] [10.1002/pi.6583]

3. Sana Shabbir, Yanzhou Hu, Xiaoyun He, Kunlun Huang, Wentao Xu.  (2023)  Toxicity and Impact of Silica Nanoparticles on the Configuration of Gut Microbiota in Immunodeficient Mice.  Microorganisms,  11  (5): (1183).  [PMID:37317157] [10.3390/microorganisms11051183]

4. Zhiying Ouyang, Juncheng Zhu, Yang Cheng, Liangzhe Chen, Yuxin Yang, Liang Ma, Hankun Zhu, Yong Yu, Yuhao Zhang, Hongxia Wang.  (2023)  Triple-induced gardenia fruit extract-enriched gelatin/polysaccharides microgels for O/W emulsions, and food 3D printing.  Food Bioscience,      [PMID:] [10.1016/j.fbio.2023.102604]

5. Yang Zhang, Yantian Tang, Lei Cai, Jing He, Lingli Chen, Kehui Ouyang, Wenjun Wang.  (2023)  Chimonanthus nitens Oliv Polysaccharides Modulate Immunity and Gut Microbiota in Immunocompromised Mice.  Oxidative Medicine and Cellular Longevity,      [PMID:36846714] [10.1155/2023/6208680]

6. Ran Zhao, Geng Li, Xiu-juan Kong, Xiu-yan Huang, Wei Li, Yao-ying Zeng, Xiao-ping Lai.  (2023)  The improvement effects of edible bird’s nest on proliferation and activation of B lymphocyte and its antagonistic effects on immunosuppression induced by cyclophosphamide.  Drug Design Development and Therapy,      [PMID:26855562] [10.2147/DDDT.S88193]

7. Xu Hu, Jinhao Sun, Xing Li, Lijun Qian, Juan Li.  (2020)  Effect of phosphorus–nitrogen compound on flame retardancy and mechanical properties of polylactic acid.  JOURNAL OF APPLIED POLYMER SCIENCE,  138  (7): (49829).  [PMID:] [10.1002/app.49829]

8. Dong Ma, Juan Li.  (2019)  Synthesis of a bio-based triazine derivative and its effects on flame retardancy of polypropylene composites.  JOURNAL OF APPLIED POLYMER SCIENCE,  137  (1): (47367).  [PMID:] [10.1002/app.47367]

9. Yi He, Lei Zheng.  (2017)  Gold Nanoparticle-Catalyzed Clock Reaction of Methylene Blue and Hydrazine for Visual Chronometric Detection of Glutathione and Cysteine.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.7b02391]