![2-[4-[[2-cyano-3-[4-[methyl(2-sulfoethyl)amino]phenyl]prop-2-enoyl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid structure](/static/products/7807/780706-76-5.webp)
2-[4-[[2-cyano-3-[4-[methyl(2-sulfoethyl)amino]phenyl]prop-2-enoyl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
TL;DR: 2-[4-[[2-cyano-3-[4-[methyl(2-sulfoethyl)amino]phenyl]prop-2-enoyl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid (CAS 780706-76-5) is a chemical compound with molecular formula C27H24N4O7S3 and molecular weight 612.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[4-[[2-cyano-3-[4-[methyl(2-sulfoethyl)amino]phenyl]prop-2-enoyl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
Also Known As: 2-[4-[[2-Cyano-3-[4-[methyl(2-sulfoethyl)amino]phenyl]-1-oxo-2-propen-1-yl]amino]phenyl]-6-methyl-7-benzothiazolesulfonic acid
| Molecular Formula | C27H24N4O7S3 |
|---|---|
| Molecular Weight | 612.08 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 223.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 9 |
| Exact Mass | 612.0807 |
| Heavy Atoms | 41 |
| Complexity | 1220.0 |
Chemical Identifiers
| CAS Number | 780706-76-5 |
|---|---|
| SMILES | CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)C(=CC4=CC=C(C=C4)N(C)CCS(=O)(=O)O)C#N)S(=O)(=O)O |
| InChIKey | YSNTXQGYWAKSAZ-UHFFFAOYSA-N |
Product Overview
2-[4-[[2-cyano-3-[4-[methyl(2-sulfoethyl)amino]phenyl]prop-2-enoyl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid (CAS 780706-76-5), with molecular formula C27H24N4O7S3 and molecular weight 612.08 g/mol. IUPAC: 2-[4-[[2-cyano-3-[4-[methyl(2-sulfoethyl)amino]phenyl]prop-2-enoyl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid.
Chemical Property Profile of 2-[4-[[2-cyano-3-[4-[methyl(2-sulfoethyl)amino]phenyl]prop-2-enoyl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
Property Insights of 2-[4-[[2-cyano-3-[4-[methyl(2-sulfoethyl)amino]phenyl]prop-2-enoyl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
The XLogP value of 3.9 indicates that 2-[4-[[2-cyano-3-[4-[methyl(2-sulfoethyl)amino]phenyl]prop-2-enoyl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 223.0 Ų indicates high polarity, suggesting 2-[4-[[2-cyano-3-[4-[methyl(2-sulfoethyl)amino]phenyl]prop-2-enoyl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2-[4-[[2-cyano-3-[4-[methyl(2-sulfoethyl)amino]phenyl]prop-2-enoyl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid has 3 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-[4-[[2-cyano-3-[4-[methyl(2-sulfoethyl)amino]phenyl]prop-2-enoyl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?
The CAS number of 2-[4-[[2-cyano-3-[4-[methyl(2-sulfoethyl)amino]phenyl]prop-2-enoyl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid is 780706-76-5.
What is the molecular formula of 2-[4-[[2-cyano-3-[4-[methyl(2-sulfoethyl)amino]phenyl]prop-2-enoyl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?
The molecular formula of 2-[4-[[2-cyano-3-[4-[methyl(2-sulfoethyl)amino]phenyl]prop-2-enoyl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid is C27H24N4O7S3.
What is the molecular weight of 2-[4-[[2-cyano-3-[4-[methyl(2-sulfoethyl)amino]phenyl]prop-2-enoyl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?
The molecular weight of 2-[4-[[2-cyano-3-[4-[methyl(2-sulfoethyl)amino]phenyl]prop-2-enoyl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid is 612.08 g/mol.
Where can I buy 2-[4-[[2-cyano-3-[4-[methyl(2-sulfoethyl)amino]phenyl]prop-2-enoyl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?
You can request a quote for 2-[4-[[2-cyano-3-[4-[methyl(2-sulfoethyl)amino]phenyl]prop-2-enoyl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic 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-cyano-3-[4-[methyl(2-sulfoethyl)amino]phenyl]prop-2-enoyl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-[4-[[2-cyano-3-[4-[methyl(2-sulfoethyl)amino]phenyl]prop-2-enoyl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.