2-Imino-6-(trifluoromethoxy)-3(2H)-benzothiazolepropanenitrile ethanedioate (1:1)
TL;DR: 2-Imino-6-(trifluoromethoxy)-3(2H)-benzothiazolepropanenitrile ethanedioate (1:1) (CAS 130997-37-4) is a chemical compound with molecular formula C13H10F3N3O5S and molecular weight 377.02933 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propanenitrile;oxalic acid
Also Known As: 2-Imino-6-(trifluoromethoxy)-3(2H)-benzothiazolepropanenitrile ethanedioate (1:1), 2-Imino-3-(2-cyanoethyl)-6-trifluoromethoxybenzothiazoline monooxalate, 3(2H)-Benzothiazolepropanenitrile, 2-imino-6-(trifluoromethoxy)-, ethanedioate (1:1), 3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propanenitrile; oxalic acid, Oxalic acid--3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3(2H)-yl]propanenitrile (1/1)
Technical Specifications
| Molecular Formula | C13H10F3N3O5S |
| Molecular Weight | 377.02933 g/mol |
| XLogP | 2.15015 |
| Topological Polar Surface Area (TPSA) | 160.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 4 |
| Exact Mass | 377.02933 Da |
| Heavy Atoms | 25 |
| Complexity | 477.0 |
| SMILES | C1=CC2=C(C=C1OC(F)(F)F)SC(=N)N2CCC#N.C(=O)(C(=O)O)O |
| InChIKey | QPPHJRXMBBZAGT-UHFFFAOYSA-N |
Chemical Property Profile of 2-Imino-6-(trifluoromethoxy)-3(2H)-benzothiazolepropanenitrile ethanedioate (1:1)
Property Insights of 2-Imino-6-(trifluoromethoxy)-3(2H)-benzothiazolepropanenitrile ethanedioate (1:1)
The XLogP value of 2.15015 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Imino-6-(trifluoromethoxy)-3(2H)-benzothiazolepropanenitrile ethanedioate (1:1). The TPSA of 160.0 Ų indicates high polarity, suggesting 2-Imino-6-(trifluoromethoxy)-3(2H)-benzothiazolepropanenitrile ethanedioate (1:1) may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2-Imino-6-(trifluoromethoxy)-3(2H)-benzothiazolepropanenitrile ethanedioate (1:1) has 3 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of 2-Imino-6-(trifluoromethoxy)-3(2H)-benzothiazolepropanenitrile ethanedioate (1:1)?
The CAS number of 2-Imino-6-(trifluoromethoxy)-3(2H)-benzothiazolepropanenitrile ethanedioate (1:1) is 130997-37-4.
What is the molecular formula of 2-Imino-6-(trifluoromethoxy)-3(2H)-benzothiazolepropanenitrile ethanedioate (1:1)?
The molecular formula of 2-Imino-6-(trifluoromethoxy)-3(2H)-benzothiazolepropanenitrile ethanedioate (1:1) is C13H10F3N3O5S.
What is the molecular weight of 2-Imino-6-(trifluoromethoxy)-3(2H)-benzothiazolepropanenitrile ethanedioate (1:1)?
The molecular weight of 2-Imino-6-(trifluoromethoxy)-3(2H)-benzothiazolepropanenitrile ethanedioate (1:1) is 377.02933 g/mol.
Where can I buy 2-Imino-6-(trifluoromethoxy)-3(2H)-benzothiazolepropanenitrile ethanedioate (1:1)?
You can request a quote for 2-Imino-6-(trifluoromethoxy)-3(2H)-benzothiazolepropanenitrile ethanedioate (1:1) directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 2-Imino-6-(trifluoromethoxy)-3(2H)-benzothiazolepropanenitrile ethanedioate (1:1)?
Yes, CoreyChem provides custom synthesis services for 2-Imino-6-(trifluoromethoxy)-3(2H)-benzothiazolepropanenitrile ethanedioate (1:1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.