NCIStruc1_001635
TL;DR: NCIStruc1_001635 (CAS 66085-22-1) is a chemical compound with molecular formula C18H11N2O2S4+ and molecular weight 414.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1-hydroxy-[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium-2-yl)ethanone
Also Known As: NCIStruc1_001635, NCIStruc2_001640, NCI60_003009, 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1-hydroxy-[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium-2-yl)ethanone, 2-(1,3-benzothiazol-2-ylthio)-1-(3-hydroxy-45-[1,3]thiazolo[2,3-b][1,3]benzothiazol-2-yl)ethanone
| Molecular Formula | C18H11N2O2S4+ |
|---|---|
| Molecular Weight | 414.97 g/mol |
| LogP | 7.9 |
| Topological Polar Surface Area | 164.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 414.97034 |
| Heavy Atoms | 26 |
| Complexity | 553.0 |
Chemical Identifiers
| CAS Number | 66085-22-1 |
|---|---|
| SMILES | C1=CC=C2C(=C1)N=C(S2)SCC(=O)C3=C([N+]4=C(S3)SC5=CC=CC=C54)O |
| InChIKey | INBZJBYYDIOHLH-UHFFFAOYSA-O |
Product Overview
NCIStruc1_001635 (CAS 66085-22-1), with molecular formula C18H11N2O2S4+ and molecular weight 414.97 g/mol. IUPAC: 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1-hydroxy-[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium-2-yl)ethanone.
Chemical Property Profile of NCIStruc1_001635
Property Insights of NCIStruc1_001635
The XLogP value of 7.9 indicates that NCIStruc1_001635 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 164.0 Ų indicates high polarity, suggesting NCIStruc1_001635 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, NCIStruc1_001635 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 NCIStruc1_001635?
The CAS number of NCIStruc1_001635 is 66085-22-1.
What is the molecular formula of NCIStruc1_001635?
The molecular formula of NCIStruc1_001635 is C18H11N2O2S4+.
What is the molecular weight of NCIStruc1_001635?
The molecular weight of NCIStruc1_001635 is 414.97 g/mol.
Where can I buy NCIStruc1_001635?
You can request a quote for NCIStruc1_001635 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for NCIStruc1_001635?
Yes, KEHONG BIO provides custom synthesis services for NCIStruc1_001635 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.