Tuberculosis inhibitor 3 - ≥98% , CAS No.2219325-28-5

CAS: 2219325-28-5 Cat. No.: T1419137 PubChem CID: 145985088

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Tuberculosis inhibitor 3 (compound 2i) displays potent anti-TB activity (MIC < 0.016 μg/mL) against agent-sensitive/resistant MTB strains. Tuberculosis inhibitor 3 (compound 2i) shows acceptable PK profiles with oral bioavailability.

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1CN2CCC(CC2)C(F)(F)F)C3=NC(=O)C4=C(S3)C(=CC(=C4)C(F)(F)F)[N+](=O)[O-]
• IUPAC Name: 8-nitro-6-(trifluoromethyl)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazin-4-one
• InChIKey: UFMNTAVTSIJODG-UHFFFAOYSA-N
• INCHI: 1S/C21H22F6N4O3S/c22-20(23,24)13-3-5-29(6-4-13)11-12-1-7-30(8-2-12)19-28-18(32)15-9-14(21(25,26)27)10-16(31(33)34)17(15)35-19/h9-10,12-13H,1-8,11H2
• Isomeric SMILES: C1CN(CCC1CN2CCC(CC2)C(F)(F)F)C3=NC(=O)C4=C(S3)C(=CC(=C4)C(F)(F)F)[N+](=O)[O-]
• PubChem CID: 145985088

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: Nitroaromatic compounds Dialkylarylamines Piperidines Benzenoids Heteroaromatic compounds Trialkylamines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxoanionic compounds Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiazine - Nitroaromatic compound - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Benzenoid - Piperidine - Heteroaromatic compound - Organic nitro compound - Tertiary aliphatic amine - Tertiary amine - C-nitro compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organic hyponitrite - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - 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