![(E)-3-(benzylthio)-6-((1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one structure](/static/products/446/446051-08-7.png)
(E)-3-(benzylthio)-6-((1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one
TL;DR: (E)-3-(benzylthio)-6-((1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one (CAS 446051-08-7) is a chemical compound with molecular formula C25H20ClN5OS2 and molecular weight 505.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6E)-3-benzylsulfanyl-6-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
Also Known As: (E)-3-(benzylthio)-6-((1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one, (6E)-3-benzylsulfanyl-6-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
| Molecular Formula | C25H20ClN5OS2 |
|---|---|
| Molecular Weight | 505.08 g/mol |
| LogP | 6.25761 |
| Topological Polar Surface Area | 73.81 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 505.07977 |
| Heavy Atoms | 34 |
| Complexity | 1390.6641 |
Chemical Identifiers
| CAS Number | 446051-08-7 |
|---|---|
| SMILES | CC1=CC(=C(N1C2=CC=C(C=C2)Cl)C)/C=C/3\C(=N)N4C(=NC3=O)SN=C4SCC5=CC=CC=C5 |
Product Overview
(E)-3-(benzylthio)-6-((1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one (CAS 446051-08-7), with molecular formula C25H20ClN5OS2 and molecular weight 505.08 g/mol. IUPAC: (6E)-3-benzylsulfanyl-6-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.
Chemical Property Profile of (E)-3-(benzylthio)-6-((1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one
Property Insights of (E)-3-(benzylthio)-6-((1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one
The XLogP value of 6.25761 indicates that (E)-3-(benzylthio)-6-((1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 73.81 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-3-(benzylthio)-6-((1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one. Following Lipinski's Rule of Five, (E)-3-(benzylthio)-6-((1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of (E)-3-(benzylthio)-6-((1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one?
The CAS number of (E)-3-(benzylthio)-6-((1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one is 446051-08-7.
What is the molecular formula of (E)-3-(benzylthio)-6-((1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one?
The molecular formula of (E)-3-(benzylthio)-6-((1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one is C25H20ClN5OS2.
What is the molecular weight of (E)-3-(benzylthio)-6-((1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one?
The molecular weight of (E)-3-(benzylthio)-6-((1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one is 505.08 g/mol.
Where can I buy (E)-3-(benzylthio)-6-((1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one?
You can request a quote for (E)-3-(benzylthio)-6-((1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (E)-3-(benzylthio)-6-((1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one?
Yes, KEHONG BIO provides custom synthesis services for (E)-3-(benzylthio)-6-((1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.