RefChem:118659
TL;DR: RefChem:118659 (CAS 69766-80-9) is a chemical compound with molecular formula C21H21BrN2S2 and molecular weight 444.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methyl-2-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole bromide
Also Known As: Benzothiazolium, 3-methyl-2-[2-[(3-methyl-2(3H)-benzothiazolylidene)methyl]-1-butenyl]-, bromide, 2-(2-Ethyl-3-(3-methyl-2-benzothiazolylidene)propenyl)-3-methylbenzothiazolium bromide, 3-METHYL-2-[2-[(3-METHYL-3H-BENZOTHIAZOL-2-YLIDENE)METHYL]BUT-1-ENYL]BENZOTHIAZOLIUM BROMIDE, Benzothiazolium, 3-methyl-2-(2-((3-methyl-2(3H)-benzothiazolylidene)methyl)-1-buten-1-yl)-, bromide (1:1), Benzothiazolium, 3-methyl-2-(2-((3-methyl-2(3H)-benzothiazolylidene)methyl)-1-butenyl)-, bromide
| Molecular Formula | C21H21BrN2S2 |
|---|---|
| Molecular Weight | 444.03 g/mol |
| LogP | 2.6067 |
| Topological Polar Surface Area | 60.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 444.03296 |
| Heavy Atoms | 26 |
| Complexity | 499.0 |
Chemical Identifiers
| CAS Number | 69766-80-9 |
|---|---|
| SMILES | CCC(=CC1=[N+](C2=CC=CC=C2S1)C)C=C3N(C4=CC=CC=C4S3)C.[Br-] |
| InChIKey | YGIDDLBDMNEECL-UHFFFAOYSA-M |
Product Overview
RefChem:118659 (CAS 69766-80-9), with molecular formula C21H21BrN2S2 and molecular weight 444.03 g/mol. IUPAC: 3-methyl-2-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole bromide.
Chemical Property Profile of RefChem:118659
Property Insights of RefChem:118659
The XLogP value of 2.6067 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:118659. The TPSA of 60.7 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:118659. Following Lipinski's Rule of Five, RefChem:118659 has 0 hydrogen bond donor(s) and 4 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 RefChem:118659?
The CAS number of RefChem:118659 is 69766-80-9.
What is the molecular formula of RefChem:118659?
The molecular formula of RefChem:118659 is C21H21BrN2S2.
What is the molecular weight of RefChem:118659?
The molecular weight of RefChem:118659 is 444.03 g/mol.
Where can I buy RefChem:118659?
You can request a quote for RefChem:118659 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:118659?
Yes, KEHONG BIO provides custom synthesis services for RefChem:118659 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.