RefChem:118637
TL;DR: RefChem:118637 (CAS 54849-70-6) is a chemical compound with molecular formula C31H27IN2OS2 and molecular weight 634.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2Z)-3-ethyl-2-[[(4Z)-4-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]chromen-2-yl]methylidene]-1,3-benzothiazole iodide
Also Known As: Benzothiazolium, 3-ethyl-2-(3-(2-((3-ethyl-2(3H)-benzothiazolylidene)methyl)-4H-1-benzopyran-4-ylidene)-1-propenyl)-, iodide, Benzothiazolium, 3-ethyl-2-(3-(2-((3-ethyl-2(3H)-benzothiazolylidene)methyl)-4H-1-benzopyran-4-ylidene)-1-propen-1-yl)-, iodide (1:1), (2Z)-3-ethyl-2-[[(4Z)-4-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]chromen-2-yl]methylidene]-1,3-benzothiazole iodide, Benzothiazolium, 3-ethyl-2-[[4-[3-(3-ethyl-2(3H)-benzothiazolylidene)-1-propenyl]-2H-1-benzopyran-2-ylidene]methyl]-, iodide, Benzothiazolium, 3-ethyl-2-[3-[2-[(3-ethyl-2(3H)-benzothiazolylidene)methyl]-4H-1-benzopyran-4-ylidene]-1-propen-1-yl]-, iodide (1:1)
| Molecular Formula | C31H27IN2OS2 |
|---|---|
| Molecular Weight | 634.06 g/mol |
| LogP | 5.0594 |
| Topological Polar Surface Area | 16.35 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 634.061 |
| Heavy Atoms | 37 |
| Complexity | 1581.1383 |
Chemical Identifiers
| CAS Number | 54849-70-6 |
|---|---|
| SMILES | CCN\1C2=CC=CC=C2S/C1=C\C3=C/C(=C/C=C/C4=[N+](C5=CC=CC=C5S4)CC)/C6=CC=CC=C6O3.[I-] |
Product Overview
RefChem:118637 (CAS 54849-70-6), with molecular formula C31H27IN2OS2 and molecular weight 634.06 g/mol. IUPAC: (2Z)-3-ethyl-2-[[(4Z)-4-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]chromen-2-yl]methylidene]-1,3-benzothiazole iodide.
Chemical Property Profile of RefChem:118637
Property Insights of RefChem:118637
The XLogP value of 5.0594 indicates that RefChem:118637 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 16.35 Ų, RefChem:118637 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:118637 has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:118637?
The CAS number of RefChem:118637 is 54849-70-6.
What is the molecular formula of RefChem:118637?
The molecular formula of RefChem:118637 is C31H27IN2OS2.
What is the molecular weight of RefChem:118637?
The molecular weight of RefChem:118637 is 634.06 g/mol.
Where can I buy RefChem:118637?
You can request a quote for RefChem:118637 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:118637?
Yes, KEHONG BIO provides custom synthesis services for RefChem:118637 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.