31645-94-0

Basic information

• Product Name: 1-(3-METHYL-4H-1,4-BENZOTHIAZIN-2-YL)ETHAN-1-ONE
• Synonyms: 1-(3-METHYL-4H-1,4-BENZOTHIAZIN-2-YL)ETHAN-1-ONE;2-ACETYL-3-METHYL-4H-1,4-BENZOTHIAZINE;2-ACETYL-3-METHYL-4H-1,4-BENZTHIAZINE
• CAS NO: 31645-94-0
• Molecular Formula: C₁₁H₁₁NOS
• Molecular Weight: 205.27614
• Mol File: 31645-94-0.mol
• Article Data: 2

Chemical Properties

• Melting Point: 194-195°C
• Boiling Point: 325.8±42.0 °C(Predicted)
• Appearance: /
• Density: 1.191±0.06 g/cm3(Predicted)
• PKA: -0.93±0.60(Predicted)
• CAS DataBase Reference: 1-(3-METHYL-4H-1,4-BENZOTHIAZIN-2-YL)ETHAN-1-ONE(CAS DataBase Reference)
• NIST Chemistry Reference: 1-(3-METHYL-4H-1,4-BENZOTHIAZIN-2-YL)ETHAN-1-ONE(31645-94-0)
• EPA Substance Registry System: 1-(3-METHYL-4H-1,4-BENZOTHIAZIN-2-YL)ETHAN-1-ONE(31645-94-0)

Safety Data

• Statements: 36/37/38
• Safety Statements: 26-36/37/39
• Hazardous Substances Data: 31645-94-0(Hazardous Substances Data)

Usage

Explanation

The compound is composed of 11 carbon (C), 11 hydrogen (H), 1 nitrogen (N), 1 oxygen (O), and 1 sulfur (S) atoms.

Explanation

It belongs to a class of compounds that have a benzene ring fused to a thiazine ring.

Explanation

The presence of a methyl (CH3) group on the benzene ring differentiates this compound from other benzothiazinone derivatives.

Explanation

The compound contains a carbonyl (C=O) group, which is characteristic of ketones.

Explanation

It is used in the development of potential drug candidates due to its biological activity and pharmacological potential.

Explanation

The compound may possess properties that can be beneficial in treating certain medical conditions, although specific applications are not mentioned in the provided material.

Explanation

Its structural features make it a useful starting point for the synthesis of new molecules with potential pharmaceutical applications.

Chemical class

Benzothiazinone

Structural features

Methyl group attached to the benzene ring

Functional group

Ketone derivative

Application

Medicinal chemistry

Therapeutic properties

Potential for various therapeutic applications

Synthesis

Valuable building block for new molecules

Upstream product

• 137-07-5 2-amino-benzenethiol 
• 123-54-6 acetylacetone 
• 1694-29-7 3-chloropentane-2,4-dione 

Downstream Products

• 340007-98-9 C₁₉H₂₀N₄OS₂ 
• 340007-96-7 C₁₈H₁₇BrN₄S₂ 
• 340007-97-8 C₁₉H₂₀N₄S₂ 
• 340007-95-6 C₁₈H₁₇ClN₄S₂ 
• 340007-94-5 C₁₈H₁₈N₄S₂ 
• 150536-99-5 2-(3,5-dimethyl-1H-pyrazol-4-ylsulfanyl)phenylamine 

Relevant articles and documents

Impact of geometric parameters, charge, and lipophilicity on bioactivity of armed quinoxaline, benzothiaole, and benzothiazine: Pom analyses of antibacterial and antifungal activity

(Equation present) A series of four different armed heterocyclic candidates; 1-(2-methyl-2,3-dihydro-1,3-benzothiazol-2-yl)acetone (2), 1-(3-methyl-4H-1,4-benzothiazin-2-yl)ethanone (3), 2-[(2-aminophenyl)dithio] aniline (4), and 3-hydroxy-3-methyl-4-(3-methyl-2-quinoxalinyl)-2-butanone (5) have been prepared and their microbial activities were evaluated. A correlation of the structure and activities relationships of these compounds with respect to molecular modeling, Lipinski Rule of Five, drug likeness, toxicity profiles, and other physico-chemical properties of drugs are described and verified experimentally. 2014 Copyright Taylor & Francis Group, LLC.