![2-{[(4-chlorophenethyl)amino]carbonyl}-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate structure](/static/products/6805/680580-06-7.webp)
2-{[(4-chlorophenethyl)amino]carbonyl}-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate
TL;DR: 2-{[(4-chlorophenethyl)amino]carbonyl}-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate (CAS 680580-06-7) is a chemical compound with molecular formula C17H11ClF3N3O4S and molecular weight 445.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[2-(4-chlorophenyl)ethyl]-7-nitro-3-oxido-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-2-carboxamide
Also Known As: 2-{[(4-chlorophenethyl)amino]carbonyl}-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate, N-[2-(4-chlorophenyl)ethyl]-7-nitro-3-oxido-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-2-carboxamide, 2-([(4-CHLOROPHENETHYL)AMINO]CARBONYL)-7-NITRO-5-(TRIFLUOROMETHYL)-1,3-BENZOTHIAZOL-3-IUM-3-OLATE, 2-{[2-(4-chlorophenyl)ethyl]carbamoyl}-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate, N-[2-(4-chlorophenyl)ethyl]-7-nitro-5-(trifluoro-methyl)-1,3-benzothiazole-2-carboxamide-3-oxide
| Molecular Formula | C17H11ClF3N3O4S |
|---|---|
| Molecular Weight | 445.01 g/mol |
| LogP | 4.0876 |
| Topological Polar Surface Area | 99.18 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 445.01108 |
| Heavy Atoms | 29 |
| Complexity | 1099.9816 |
Chemical Identifiers
| CAS Number | 680580-06-7 |
|---|---|
| SMILES | C1=CC(=CC=C1CCNC(=O)C2=[N+](C3=C(S2)C(=CC(=C3)C(F)(F)F)[N+](=O)[O-])[O-])Cl |
Product Overview
2-{[(4-chlorophenethyl)amino]carbonyl}-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate (CAS 680580-06-7), with molecular formula C17H11ClF3N3O4S and molecular weight 445.01 g/mol. IUPAC: N-[2-(4-chlorophenyl)ethyl]-7-nitro-3-oxido-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-2-carboxamide.
Chemical Property Profile of 2-{[(4-chlorophenethyl)amino]carbonyl}-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate
Property Insights of 2-{[(4-chlorophenethyl)amino]carbonyl}-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate
The XLogP value of 4.0876 indicates that 2-{[(4-chlorophenethyl)amino]carbonyl}-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 99.18 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-{[(4-chlorophenethyl)amino]carbonyl}-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate. Following Lipinski's Rule of Five, 2-{[(4-chlorophenethyl)amino]carbonyl}-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate has 1 hydrogen bond donor(s) and 5 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-{[(4-chlorophenethyl)amino]carbonyl}-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate?
The CAS number of 2-{[(4-chlorophenethyl)amino]carbonyl}-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate is 680580-06-7.
What is the molecular formula of 2-{[(4-chlorophenethyl)amino]carbonyl}-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate?
The molecular formula of 2-{[(4-chlorophenethyl)amino]carbonyl}-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate is C17H11ClF3N3O4S.
What is the molecular weight of 2-{[(4-chlorophenethyl)amino]carbonyl}-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate?
The molecular weight of 2-{[(4-chlorophenethyl)amino]carbonyl}-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate is 445.01 g/mol.
Where can I buy 2-{[(4-chlorophenethyl)amino]carbonyl}-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate?
You can request a quote for 2-{[(4-chlorophenethyl)amino]carbonyl}-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-{[(4-chlorophenethyl)amino]carbonyl}-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate?
Yes, KEHONG BIO provides custom synthesis services for 2-{[(4-chlorophenethyl)amino]carbonyl}-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.