CL-380803 - 10mM in DMSO , CAS No.297148-55-1

CAS: 297148-55-1 Cat. No.: C423054 Molecular Weight: 357.47

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

inhibiting NO production and TNFa

Specifications

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Product Properties

• ALogP: 0.679
• hba_count: 1
• Rotatable Bond: 5

Names and Identifiers

• Canonical Smiles: CC1=[N+](C2=C(S1)C=C(C3=C2SC=C3)OC)CCCS(=O)(=O)[O-]
• IUPAC Name: 3-(5-methoxy-2-methylthieno[2,3-e][1,3]benzothiazol-1-ium-1-yl)propane-1-sulfonate
• InChIKey: IQFDEOOVCOQEJX-UHFFFAOYSA-N
• INCHI: 1S/C14H15NO4S3/c1-9-15(5-3-7-22(16,17)18)13-12(21-9)8-11(19-2)10-4-6-20-14(10)13/h4,6,8H,3,5,7H2,1-2H3
• Isomeric SMILES: CC1=[N+](C2=C(S1)C=C(C3=C2SC=C3)OC)CCCS(=O)(=O)[O-]
• Molecular Weight: 357.47
• Reaxy-Rn: 52764150
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=52764150&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: 1-benzothiophenes Anisoles Alkyl aryl ethers Thiophenes Thiazoles Sulfonyls Organosulfonic acids Heteroaromatic compounds Alkanesulfonic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Benzothiophene - 1-benzothiophene - Anisole - Alkyl aryl ether - Benzenoid - Azole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Thiazole - Thiophene - Alkanesulfonic acid - Heteroaromatic compound - Ether - Azacycle - Organic oxygen compound - Organosulfur compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-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

Chemical and Physical Properties

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 357.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 357.016 Da
• Monoisotopic Mass: 357.016 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 481.000
• 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