![3-(1,3-benzothiazol-2-yl)-4-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]but-3-enoic acid structure](/static/products/5487/5487-84-3.webp)
3-(1,3-benzothiazol-2-yl)-4-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]but-3-enoic acid
TL;DR: 3-(1,3-benzothiazol-2-yl)-4-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]but-3-enoic acid (CAS 5487-84-3) is a chemical compound with molecular formula C21H16N4O4S2 and molecular weight 452.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(1,3-benzothiazol-2-yl)-4-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]but-3-enoic acid
Also Known As: 3-(1,3-benzothiazol-2-yl)-4-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]but-3-enoic acid, 3-benzothiazol-2-yl-4-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitro-phenyl]but-3-enoic Acid, 3-(1,3-benzothiazol-2-yl)-4-{4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-3-nitrophenyl}but-3-enoic acid
| Molecular Formula | C21H16N4O4S2 |
|---|---|
| Molecular Weight | 452.06 g/mol |
| LogP | 5.1045 |
| Topological Polar Surface Area | 111.15 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 452.0613 |
| Heavy Atoms | 31 |
| Complexity | 1292.9258 |
Chemical Identifiers
| CAS Number | 5487-84-3 |
|---|---|
| SMILES | CN1C=CN=C1SC2=C(C=C(C=C2)C=C(CC(=O)O)C3=NC4=CC=CC=C4S3)[N+](=O)[O-] |
Product Overview
3-(1,3-benzothiazol-2-yl)-4-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]but-3-enoic acid (CAS 5487-84-3), with molecular formula C21H16N4O4S2 and molecular weight 452.06 g/mol. IUPAC: 3-(1,3-benzothiazol-2-yl)-4-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]but-3-enoic acid.
Chemical Property Profile of 3-(1,3-benzothiazol-2-yl)-4-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]but-3-enoic acid
Property Insights of 3-(1,3-benzothiazol-2-yl)-4-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]but-3-enoic acid
The XLogP value of 5.1045 indicates that 3-(1,3-benzothiazol-2-yl)-4-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]but-3-enoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 111.15 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(1,3-benzothiazol-2-yl)-4-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]but-3-enoic acid. Following Lipinski's Rule of Five, 3-(1,3-benzothiazol-2-yl)-4-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]but-3-enoic acid has 1 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-(1,3-benzothiazol-2-yl)-4-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]but-3-enoic acid?
The CAS number of 3-(1,3-benzothiazol-2-yl)-4-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]but-3-enoic acid is 5487-84-3.
What is the molecular formula of 3-(1,3-benzothiazol-2-yl)-4-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]but-3-enoic acid?
The molecular formula of 3-(1,3-benzothiazol-2-yl)-4-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]but-3-enoic acid is C21H16N4O4S2.
What is the molecular weight of 3-(1,3-benzothiazol-2-yl)-4-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]but-3-enoic acid?
The molecular weight of 3-(1,3-benzothiazol-2-yl)-4-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]but-3-enoic acid is 452.06 g/mol.
Where can I buy 3-(1,3-benzothiazol-2-yl)-4-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]but-3-enoic acid?
You can request a quote for 3-(1,3-benzothiazol-2-yl)-4-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]but-3-enoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(1,3-benzothiazol-2-yl)-4-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]but-3-enoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-(1,3-benzothiazol-2-yl)-4-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]but-3-enoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.