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870773-76-5,MFCD18086924
Catalog No.:AA004GAT
870773-76-5 | 4-(4-(2-Butoxyethoxy)-5-methylthiazol-2-yl)-2-fluorobenzoic acid
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Technical Information
Catalog Number:
AA004GAT
Chemical Name:
4-(4-(2-Butoxyethoxy)-5-methylthiazol-2-yl)-2-fluorobenzoic acid
CAS Number:
870773-76-5
Molecular Formula:
C17H20FNO4S
Molecular Weight:
353.4084
MDL Number:
MFCD18086924
IUPAC Name:
4-[4-(2-butoxyethoxy)-5-methyl-1,3-thiazol-2-yl]-2-fluorobenzoic acid
InChI:
InChI=1S/C17H20FNO4S/c1-3-4-7-22-8-9-23-15-11(2)24-16(19-15)12-5-6-13(17(20)21)14(18)10-12/h5-6,10H,3-4,7-9H2,1-2H3,(H,20,21)
InChI Key:
HSAOETBFVAWNRP-UHFFFAOYSA-N
SMILES:
CCCCOCCOc1nc(sc1C)c1ccc(c(c1)F)C(=O)O
UNII:
LGF3F89BZP
Properties
Computed Properties
 
Complexity:
401  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
353.11g/mol
Formal Charge:
0
Heavy Atom Count:
24  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
353.408g/mol
Monoisotopic Mass:
353.11g/mol
Rotatable Bond Count:
9  
Topological Polar Surface Area:
96.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4  

Synonyms
 
4-(4-(2-(n-butoxy)ethoxy)-5-methylthiazol-2-yl)-2-fluorobenzoic acid 
AC 261066 
CHEMBL198997 
4-[4-(2-Butoxyethoxy-)-5-methyl-2-thiazolyl]-2-fluorobenzoic acid 
4-(4-(2-butoxyethoxy)-5-methylthiazol-2-yl)-2-fluorobenzoic acid 
Benzoic acid, 4-[4-(2-butoxyethoxy)-5-methyl-2-thiazolyl]-2-fluoro- 
Benzoic acid, 4-(4-(2-butoxyethoxy)-5-methyl-2-thiazolyl)-2-fluoro- 
MLS006010773 
GTPL4054 
SCHEMBL4598579 
CTK3C5720 
DTXSID10236116 
AC-261066 
BDBM50413272 
ZINC13676272 
AKOS024457947 
NCGC00242477-01 
SMR004701462 
B7574 
4-[4-(2-butoxyethoxy)-5-methyl-1,3-thiazol-2-yl]-2-fluorobenzoic acid 
D09RRF 
HSAOETBFVAWNRP-UHFFFAOYSA-N 
CID11530459 
AC261066 
C507711 
4-(4-(2-(n-butoxy)ethoxy)-5-methylthiazol-2-yl)-2-fluorobenzoic acid 
4-[4-(2-butoxyethoxy)-5-methyl-1,3-thiazol-2-yl]-2-fluoro-benzoic Acid 
870773-76-5 
AC 261066 
AC-261066 
UNII-LGF3F89BZP 
AC261066 
LGF3F89BZP 
Literature

Title: Identification of potent Yes1 kinase inhibitors using a library screening approach.

Journal: Bioorganic & medicinal chemistry letters 20130801

Title: Aldo-keto reductases in retinoid metabolism: search for substrate specificity and inhibitor selectivity.

Journal: Chemico-biological interactions 20130225

Title: Synthesis of retinoid enhancers based on 2-aminobenzothiazoles for anti-cancer therapy.

Journal: Bioorganic & medicinal chemistry 20121201

Title: Design, synthesis, and structure-activity analysis of isoform-selective retinoic acid receptor beta ligands.

Journal: Journal of medicinal chemistry 20090326

Title: Discovery of a potent, orally available, and isoform-selective retinoic acid beta2 receptor agonist.

Journal: Journal of medicinal chemistry 20051201

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