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 377.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
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)
| Molecular Formula | C13H10F3N3O5S |
|---|---|
| Molecular Weight | 377.03 g/mol |
| LogP | 2.15015 |
| Topological Polar Surface Area | 136.4 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 377.02933 |
| Heavy Atoms | 25 |
| Complexity | 869.6326 |
Chemical Identifiers
| CAS Number | 130997-37-4 |
|---|---|
| SMILES | C1=CC2=C(C=C1OC(F)(F)F)SC(=N)N2CCC#N.C(=O)(C(=O)O)O |
Product Overview
2-Imino-6-(trifluoromethoxy)-3(2H)-benzothiazolepropanenitrile ethanedioate (1:1) (CAS 130997-37-4), with molecular formula C13H10F3N3O5S and molecular weight 377.03 g/mol. IUPAC: 3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propanenitrile;oxalic acid.
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 136.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Imino-6-(trifluoromethoxy)-3(2H)-benzothiazolepropanenitrile ethanedioate (1:1). Following Lipinski's Rule of Five, 2-Imino-6-(trifluoromethoxy)-3(2H)-benzothiazolepropanenitrile ethanedioate (1:1) has 3 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
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 377.03 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 KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Imino-6-(trifluoromethoxy)-3(2H)-benzothiazolepropanenitrile ethanedioate (1:1)?
Yes, KEHONG BIO 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.