![2-[4-[(2-Cyanoacetyl)amino]phenyl]-6-methyl-7-benzothiazolesulfonic acid structure](/static/products/6179/61791-85-3.webp)
2-[4-[(2-Cyanoacetyl)amino]phenyl]-6-methyl-7-benzothiazolesulfonic acid
TL;DR: 2-[4-[(2-Cyanoacetyl)amino]phenyl]-6-methyl-7-benzothiazolesulfonic acid (CAS 61791-85-3) is a chemical compound with molecular formula C17H13N3O4S2 and molecular weight 387.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
Also Known As: 2-[4-[(2-Cyanoacetyl)amino]phenyl]-6-methyl-7-benzothiazolesulfonic acid, 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-benzothiazole-7-sulfonic Acid, 7-Benzothiazolesulfonic acid, 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-, 7-Benzothiazolesulfonic acid, 2-[4-[(cyanoacetyl)amino]phenyl]-6-methyl-, 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
| Molecular Formula | C17H13N3O4S2 |
|---|---|
| Molecular Weight | 387.03 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 157.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 387.03476 |
| Heavy Atoms | 26 |
| Complexity | 676.0 |
Chemical Identifiers
| CAS Number | 61791-85-3 |
|---|---|
| SMILES | CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)CC#N)S(=O)(=O)O |
| InChIKey | ITAIHDRPLZCUND-UHFFFAOYSA-N |
Product Overview
2-[4-[(2-Cyanoacetyl)amino]phenyl]-6-methyl-7-benzothiazolesulfonic acid (CAS 61791-85-3), with molecular formula C17H13N3O4S2 and molecular weight 387.03 g/mol. IUPAC: 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid.
Chemical Property Profile of 2-[4-[(2-Cyanoacetyl)amino]phenyl]-6-methyl-7-benzothiazolesulfonic acid
Property Insights of 2-[4-[(2-Cyanoacetyl)amino]phenyl]-6-methyl-7-benzothiazolesulfonic acid
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-[4-[(2-Cyanoacetyl)amino]phenyl]-6-methyl-7-benzothiazolesulfonic acid. The TPSA of 157.0 Ų indicates high polarity, suggesting 2-[4-[(2-Cyanoacetyl)amino]phenyl]-6-methyl-7-benzothiazolesulfonic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2-[4-[(2-Cyanoacetyl)amino]phenyl]-6-methyl-7-benzothiazolesulfonic acid has 2 hydrogen bond donor(s) and 7 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-[(2-Cyanoacetyl)amino]phenyl]-6-methyl-7-benzothiazolesulfonic acid?
The CAS number of 2-[4-[(2-Cyanoacetyl)amino]phenyl]-6-methyl-7-benzothiazolesulfonic acid is 61791-85-3.
What is the molecular formula of 2-[4-[(2-Cyanoacetyl)amino]phenyl]-6-methyl-7-benzothiazolesulfonic acid?
The molecular formula of 2-[4-[(2-Cyanoacetyl)amino]phenyl]-6-methyl-7-benzothiazolesulfonic acid is C17H13N3O4S2.
What is the molecular weight of 2-[4-[(2-Cyanoacetyl)amino]phenyl]-6-methyl-7-benzothiazolesulfonic acid?
The molecular weight of 2-[4-[(2-Cyanoacetyl)amino]phenyl]-6-methyl-7-benzothiazolesulfonic acid is 387.03 g/mol.
Where can I buy 2-[4-[(2-Cyanoacetyl)amino]phenyl]-6-methyl-7-benzothiazolesulfonic acid?
You can request a quote for 2-[4-[(2-Cyanoacetyl)amino]phenyl]-6-methyl-7-benzothiazolesulfonic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-[4-[(2-Cyanoacetyl)amino]phenyl]-6-methyl-7-benzothiazolesulfonic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-[4-[(2-Cyanoacetyl)amino]phenyl]-6-methyl-7-benzothiazolesulfonic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.