3H-Benz(e)indole-3-acetamide, 1-(chloromethyl)-1,2-dihydro-5-hydroxy-N-(2-(4-(((3-(methylsulfinyl)propyl)amino)carbonyl)(2,4'-bithiazol)-2'-yl)ethyl)-alpha-oxo-, (1S)-
TL;DR: 3H-Benz(e)indole-3-acetamide, 1-(chloromethyl)-1,2-dihydro-5-hydroxy-N-(2-(4-(((3-(methylsulfinyl)propyl)amino)carbonyl)(2,4'-bithiazol)-2'-yl)ethyl)-alpha-oxo-, (1S)- (CAS 188637-86-7) is a chemical compound with molecular formula C28H28ClN5O5S3 and molecular weight 645.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoacetyl]amino]ethyl]-1,3-thiazol-4-yl]-N-(3-methylsulfinylpropyl)-1,3-thiazole-4-carboxamide
Also Known As: 3H-Benz(e)indole-3-acetamide, 1-(chloromethyl)-1,2-dihydro-5-hydroxy-N-(2-(4-(((3-(methylsulfinyl)propyl)amino)carbonyl)(2,4'-bithiazol)-2'-yl)ethyl)-alpha-oxo-, (1S)-, 2'-(2-{2-[(1S)-1-(Chloromethyl)-5-hydroxy-1,2-dihydro-3H-benzo[e]indol-3-yl]-2-oxoacetamido}ethyl)-N-[3-(methanesulfinyl)propyl][2,4'-bi-1,3-thiazole]-4-carboximidic acid, 2'-(2-{2-[1-(Chloromethyl)-5-hydroxy-1,2-dihydro-3H-benzo[e]indol-3-yl](oxo)acetamido}ethyl)-N-[3-(methanesulfinyl)propyl][2,4'-bi-1,3-thiazole]-4-carboximidic acid, 2-[2-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoacetyl]amino]ethyl]-1,3-thiazol-4-yl]-N-(3-methylsulfinylpropyl)-1,3-thiazole-4-carboxamide
| Molecular Formula | C28H28ClN5O5S3 |
|---|---|
| Molecular Weight | 645.09 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 217.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 10 |
| Exact Mass | 645.0941 |
| Heavy Atoms | 42 |
| Complexity | 1010.0 |
Chemical Identifiers
| CAS Number | 188637-86-7 |
|---|---|
| SMILES | CS(=O)CCCNC(=O)C1=CSC(=N1)C2=CSC(=N2)CCNC(=O)C(=O)N3C[C@H](C4=C3C=C(C5=CC=CC=C54)O)CCl |
| InChIKey | CIRBMLRXAWKDPG-MRIBLNRYSA-N |
Product Overview
3H-Benz(e)indole-3-acetamide, 1-(chloromethyl)-1,2-dihydro-5-hydroxy-N-(2-(4-(((3-(methylsulfinyl)propyl)amino)carbonyl)(2,4'-bithiazol)-2'-yl)ethyl)-alpha-oxo-, (1S)- (CAS 188637-86-7), with molecular formula C28H28ClN5O5S3 and molecular weight 645.09 g/mol. IUPAC: 2-[2-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoacetyl]amino]ethyl]-1,3-thiazol-4-yl]-N-(3-methylsulfinylpropyl)-1,3-thiazole-4-carboxamide.
Chemical Property Profile of 3H-Benz(e)indole-3-acetamide, 1-(chloromethyl)-1,2-dihydro-5-hydroxy-N-(2-(4-(((3-(methylsulfinyl)propyl)amino)carbonyl)(2,4'-bithiazol)-2'-yl)ethyl)-alpha-oxo-, (1S)-
Property Insights of 3H-Benz(e)indole-3-acetamide, 1-(chloromethyl)-1,2-dihydro-5-hydroxy-N-(2-(4-(((3-(methylsulfinyl)propyl)amino)carbonyl)(2,4'-bithiazol)-2'-yl)ethyl)-alpha-oxo-, (1S)-
The XLogP value of 3.1 indicates that 3H-Benz(e)indole-3-acetamide, 1-(chloromethyl)-1,2-dihydro-5-hydroxy-N-(2-(4-(((3-(methylsulfinyl)propyl)amino)carbonyl)(2,4'-bithiazol)-2'-yl)ethyl)-alpha-oxo-, (1S)- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 217.0 Ų indicates high polarity, suggesting 3H-Benz(e)indole-3-acetamide, 1-(chloromethyl)-1,2-dihydro-5-hydroxy-N-(2-(4-(((3-(methylsulfinyl)propyl)amino)carbonyl)(2,4'-bithiazol)-2'-yl)ethyl)-alpha-oxo-, (1S)- may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3H-Benz(e)indole-3-acetamide, 1-(chloromethyl)-1,2-dihydro-5-hydroxy-N-(2-(4-(((3-(methylsulfinyl)propyl)amino)carbonyl)(2,4'-bithiazol)-2'-yl)ethyl)-alpha-oxo-, (1S)- has 3 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3H-Benz(e)indole-3-acetamide, 1-(chloromethyl)-1,2-dihydro-5-hydroxy-N-(2-(4-(((3-(methylsulfinyl)propyl)amino)carbonyl)(2,4'-bithiazol)-2'-yl)ethyl)-alpha-oxo-, (1S)-?
The CAS number of 3H-Benz(e)indole-3-acetamide, 1-(chloromethyl)-1,2-dihydro-5-hydroxy-N-(2-(4-(((3-(methylsulfinyl)propyl)amino)carbonyl)(2,4'-bithiazol)-2'-yl)ethyl)-alpha-oxo-, (1S)- is 188637-86-7.
What is the molecular formula of 3H-Benz(e)indole-3-acetamide, 1-(chloromethyl)-1,2-dihydro-5-hydroxy-N-(2-(4-(((3-(methylsulfinyl)propyl)amino)carbonyl)(2,4'-bithiazol)-2'-yl)ethyl)-alpha-oxo-, (1S)-?
The molecular formula of 3H-Benz(e)indole-3-acetamide, 1-(chloromethyl)-1,2-dihydro-5-hydroxy-N-(2-(4-(((3-(methylsulfinyl)propyl)amino)carbonyl)(2,4'-bithiazol)-2'-yl)ethyl)-alpha-oxo-, (1S)- is C28H28ClN5O5S3.
What is the molecular weight of 3H-Benz(e)indole-3-acetamide, 1-(chloromethyl)-1,2-dihydro-5-hydroxy-N-(2-(4-(((3-(methylsulfinyl)propyl)amino)carbonyl)(2,4'-bithiazol)-2'-yl)ethyl)-alpha-oxo-, (1S)-?
The molecular weight of 3H-Benz(e)indole-3-acetamide, 1-(chloromethyl)-1,2-dihydro-5-hydroxy-N-(2-(4-(((3-(methylsulfinyl)propyl)amino)carbonyl)(2,4'-bithiazol)-2'-yl)ethyl)-alpha-oxo-, (1S)- is 645.09 g/mol.
Where can I buy 3H-Benz(e)indole-3-acetamide, 1-(chloromethyl)-1,2-dihydro-5-hydroxy-N-(2-(4-(((3-(methylsulfinyl)propyl)amino)carbonyl)(2,4'-bithiazol)-2'-yl)ethyl)-alpha-oxo-, (1S)-?
You can request a quote for 3H-Benz(e)indole-3-acetamide, 1-(chloromethyl)-1,2-dihydro-5-hydroxy-N-(2-(4-(((3-(methylsulfinyl)propyl)amino)carbonyl)(2,4'-bithiazol)-2'-yl)ethyl)-alpha-oxo-, (1S)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3H-Benz(e)indole-3-acetamide, 1-(chloromethyl)-1,2-dihydro-5-hydroxy-N-(2-(4-(((3-(methylsulfinyl)propyl)amino)carbonyl)(2,4'-bithiazol)-2'-yl)ethyl)-alpha-oxo-, (1S)-?
Yes, KEHONG BIO provides custom synthesis services for 3H-Benz(e)indole-3-acetamide, 1-(chloromethyl)-1,2-dihydro-5-hydroxy-N-(2-(4-(((3-(methylsulfinyl)propyl)amino)carbonyl)(2,4'-bithiazol)-2'-yl)ethyl)-alpha-oxo-, (1S)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.