C31H28N2O4S3
TL;DR: C31H28N2O4S3 (CAS 68239-17-8) is a chemical compound with molecular formula C31H28N2O4S3 and molecular weight 588.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[2-[3-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-2-(furan-2-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
Also Known As: Naphtho[1,2-d]thiazolium, 2-[3-(3-ethyl-5-methyl-2(3H)-benzothiazolylidene)-2-(2-furanyl)-1-propenyl]-1-(3-sulfopropyl)-, inner salt, 2-(3-(3-Ethyl-5-methyl-2-benzothiazolinylidene)-2-(2-furyl)-1-propenyl)-1-(3-sulfopropyl)naphtho(1,2-d)thiazolium, hydroxide, inner salt, Naphtho(1,2-d)thiazolium, 2-(3-(3-ethyl-5-methyl-2(3H)-benzothiazolylidene)-2-(2-furanyl)-1-propen-1-yl)-1-(3-sulfopropyl)-, inner salt, Naphtho(1,2-d)thiazolium, 2-(3-(3-ethyl-5-methyl-2(3H)-benzothiazolylidene)-2-(2-furanyl)-1-propenyl)-1-(3-sulfopropyl)-, inner salt, Naphtho[1,2-d]thiazolium, 2-[3-(3-ethyl-5-methyl-2(3H)-benzothiazolylidene)-2-(2-furanyl)-1-propenyl]-1-(3-sulfopropyl)-, hydroxide, inner salt
| Molecular Formula | C31H28N2O4S3 |
|---|---|
| Molecular Weight | 588.12 g/mol |
| LogP | 7.7 |
| Topological Polar Surface Area | 139.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 588.1211 |
| Heavy Atoms | 40 |
| Complexity | 1050.0 |
Chemical Identifiers
| CAS Number | 68239-17-8 |
|---|---|
| SMILES | CCN1C2=C(C=CC(=C2)C)SC1=CC(=CC3=[N+](C4=C(S3)C=CC5=CC=CC=C54)CCCS(=O)(=O)[O-])C6=CC=CO6 |
| InChIKey | UYLBZKFZSFHEDU-UHFFFAOYSA-N |
Product Overview
C31H28N2O4S3 (CAS 68239-17-8), with molecular formula C31H28N2O4S3 and molecular weight 588.12 g/mol. IUPAC: 3-[2-[3-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-2-(furan-2-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.
Chemical Property Profile of C31H28N2O4S3
Property Insights of C31H28N2O4S3
The XLogP value of 7.7 indicates that C31H28N2O4S3 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 139.0 Ų falls within the moderate polarity range, balancing permeability and solubility for C31H28N2O4S3. Following Lipinski's Rule of Five, C31H28N2O4S3 has 0 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 C31H28N2O4S3?
The CAS number of C31H28N2O4S3 is 68239-17-8.
What is the molecular formula of C31H28N2O4S3?
The molecular formula of C31H28N2O4S3 is C31H28N2O4S3.
What is the molecular weight of C31H28N2O4S3?
The molecular weight of C31H28N2O4S3 is 588.12 g/mol.
Where can I buy C31H28N2O4S3?
You can request a quote for C31H28N2O4S3 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C31H28N2O4S3?
Yes, KEHONG BIO provides custom synthesis services for C31H28N2O4S3 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.