2-Imino-3-(2-(4-pyridylthio)ethyl)-6-trifluoromethoxybenzothiazoline dioxalate
TL;DR: 2-Imino-3-(2-(4-pyridylthio)ethyl)-6-trifluoromethoxybenzothiazoline dioxalate (CAS 130997-46-5) is a chemical compound with molecular formula C19H16F3N3O9S2 and molecular weight 551.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
oxalic acid;3-(2-pyridin-4-ylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
Also Known As: 2-Imino-3-(2-(4-pyridylthio)ethyl)-6-trifluoromethoxybenzothiazoline dioxalate, 2(3H)-Benzothiazolimine, 3-(2-(4-pyridinylthio)ethyl)-6-(trifluoromethoxy)-, ethanedioate(1:2), oxalic acid; 3-(2-pyridin-4-ylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine, Oxalic acid--3-{2-[(pyridin-4-yl)sulfanyl]ethyl}-6-(trifluoromethoxy)-1,3-benzothiazol-2(3H)-imine (2/1), RefChem:241489
| Molecular Formula | C19H16F3N3O9S2 |
|---|---|
| Molecular Weight | 551.03 g/mol |
| LogP | 2.57937 |
| Topological Polar Surface Area | 200.1 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 5 |
| Exact Mass | 551.028 |
| Heavy Atoms | 36 |
| Complexity | 1229.8868 |
Chemical Identifiers
| CAS Number | 130997-46-5 |
|---|---|
| SMILES | C1=CC2=C(C=C1OC(F)(F)F)SC(=N)N2CCSC3=CC=NC=C3.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O |
Product Overview
2-Imino-3-(2-(4-pyridylthio)ethyl)-6-trifluoromethoxybenzothiazoline dioxalate (CAS 130997-46-5), with molecular formula C19H16F3N3O9S2 and molecular weight 551.03 g/mol. IUPAC: oxalic acid;3-(2-pyridin-4-ylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine.
Chemical Property Profile of 2-Imino-3-(2-(4-pyridylthio)ethyl)-6-trifluoromethoxybenzothiazoline dioxalate
Property Insights of 2-Imino-3-(2-(4-pyridylthio)ethyl)-6-trifluoromethoxybenzothiazoline dioxalate
The XLogP value of 2.57937 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Imino-3-(2-(4-pyridylthio)ethyl)-6-trifluoromethoxybenzothiazoline dioxalate. The TPSA of 200.1 Ų indicates high polarity, suggesting 2-Imino-3-(2-(4-pyridylthio)ethyl)-6-trifluoromethoxybenzothiazoline dioxalate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2-Imino-3-(2-(4-pyridylthio)ethyl)-6-trifluoromethoxybenzothiazoline dioxalate has 5 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-Imino-3-(2-(4-pyridylthio)ethyl)-6-trifluoromethoxybenzothiazoline dioxalate?
The CAS number of 2-Imino-3-(2-(4-pyridylthio)ethyl)-6-trifluoromethoxybenzothiazoline dioxalate is 130997-46-5.
What is the molecular formula of 2-Imino-3-(2-(4-pyridylthio)ethyl)-6-trifluoromethoxybenzothiazoline dioxalate?
The molecular formula of 2-Imino-3-(2-(4-pyridylthio)ethyl)-6-trifluoromethoxybenzothiazoline dioxalate is C19H16F3N3O9S2.
What is the molecular weight of 2-Imino-3-(2-(4-pyridylthio)ethyl)-6-trifluoromethoxybenzothiazoline dioxalate?
The molecular weight of 2-Imino-3-(2-(4-pyridylthio)ethyl)-6-trifluoromethoxybenzothiazoline dioxalate is 551.03 g/mol.
Where can I buy 2-Imino-3-(2-(4-pyridylthio)ethyl)-6-trifluoromethoxybenzothiazoline dioxalate?
You can request a quote for 2-Imino-3-(2-(4-pyridylthio)ethyl)-6-trifluoromethoxybenzothiazoline dioxalate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Imino-3-(2-(4-pyridylthio)ethyl)-6-trifluoromethoxybenzothiazoline dioxalate?
Yes, KEHONG BIO provides custom synthesis services for 2-Imino-3-(2-(4-pyridylthio)ethyl)-6-trifluoromethoxybenzothiazoline dioxalate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.