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3-Oxo-3,4-dihydro-2H-1,4-benzothiazine-2-acetic Acid - 98%, high purity , CAS No.6270-74-2
Basic Description
Synonyms
MLS000104250 | 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid | AB02494 | EC 201-604-9 | (3-Oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetic acid | A868388 | BDBM50141393 | SCHEMBL4328755 | SR-01000388366-1 | SY035311 | F0125-1781 | F8887-3973 | IDI1_0088
Specifications & Purity
≥98%
Product Description
Maximum Absorption Wavelength:280(DMA)nm
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzothiazines
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzothiazines
Alternative Parents
Alkylarylthioethers Benzenoids 1,4-thiazines Secondary carboxylic acid amides Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzothiazine - Aryl thioether - Alkylarylthioether - Para-thiazine - Benzenoid - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Azacycle - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - 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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
488188861
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488188861
IUPAC Name
2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid
INCHI
InChI=1S/C10H9NO3S/c12-9(13)5-8-10(14)11-6-3-1-2-4-7(6)15-8/h1-4,8H,5H2,(H,11,14)(H,12,13)
InChIKey
QWXLTZQRYJBZQT-UHFFFAOYSA-N
Smiles
C1=CC=C2C(=C1)NC(=O)C(S2)CC(=O)O
Isomeric SMILES
C1=CC=C2C(=C1)NC(=O)C(S2)CC(=O)O
Molecular Weight
223.25
Reaxy-Rn
19146
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19146&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
209 °C
Molecular Weight
223.250 g/mol
XLogP3
0.900
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
223.03 Da
Monoisotopic Mass
223.03 Da
Topological Polar Surface Area
91.700 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
282.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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B2316088