ethyl 2-[2-[[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate

C22H20FN3O7S2 — CID 2359158

IUPACethyl 2-[2-[[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1csc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)n1
InChIInChI=1S/C22H20FN3O7S2/c1-3-32-21(29)20(28)18-13-34-22(24-18)25-19(27)12-33-16-8-6-15(7-9-16)26(2)35(30,31)17-10-4-14(23)5-11-17/h4-11,13H,3,12H2,1-2H3,(H,24,25,27)
InChIKeyWUEWBOJGWIPHFF-UHFFFAOYSA-N
MW521.55 g/mol
LogP2.87
Rot. Bonds10

About ethyl 2-[2-[[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate

ethyl 2-[2-[[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate (PubChem CID 2359158) has the molecular formula C22H20FN3O7S2 and a molecular weight of 521.55 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate
PubChem CID2359158
Molecular FormulaC22H20FN3O7S2
Molecular Weight521.55 g/mol
Exact Mass521.07
IUPAC Nameethyl 2-[2-[[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1csc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)n1
InChIInChI=1S/C22H20FN3O7S2/c1-3-32-21(29)20(28)18-13-34-22(24-18)25-19(27)12-33-16-8-6-15(7-9-16)26(2)35(30,31)17-10-4-14(23)5-11-17/h4-11,13H,3,12H2,1-2H3,(H,24,25,27)
InChIKeyWUEWBOJGWIPHFF-UHFFFAOYSA-N
XLogP2.87
TPSA131.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate with MolForge

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Related Compounds

Ethyl 2-[2-[[2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 2336554
2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 2348603
2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(1,3-thiazol-2-yl)acetamide
CID 2408166
2-Phenoxyethyl 2-(4-sulfamoylanilino)-1,3-thiazole-4-carboxylate
CID 168273253
Ethyl 2-[2-[[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 2361764
N-(4-methyl-1,3-thiazol-2-yl)-5-{[4-(trifluoromethoxy)phenyl]sulfamoyl}furan-2-carboxamide
CID 44072167
N-(2-ethoxyphenyl)-3-[2-(4-fluorobenzenesulfonamido)-1,3-thiazol-4-yl]propanamide
CID 27376783
N-(4-ethoxyphenyl)-3-[2-(4-fluorobenzenesulfonamido)-1,3-thiazol-4-yl]propanamide
CID 27376786
2-((4-ethoxyphenyl)amino)-N-(4-sulfamoylphenyl)thiazole-4-carboxamide
CID 16954984
N-(4-ethoxyphenyl)-2-(2-((4-(methylsulfonyl)phenyl)amino)thiazol-4-yl)acetamide
CID 30860042
N-(2-ethoxyphenyl)-2-((4-(methylsulfonyl)phenyl)amino)thiazole-4-carboxamide
CID 44069608
Ethyl 2-[2-[[2-(2-fluoro-6-methoxyphenoxy)-5-(methanesulfonamido)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetate
CID 59732733

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-[[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate (CID 2359158) is ethyl 2-[2-[[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-[[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-[[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate is CCOC(=O)C(=O)c1csc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)n1.
What is the InChIKey of ethyl 2-[2-[[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate?
The InChIKey is WUEWBOJGWIPHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O7S2/c1-3-32-21(29)20(28)18-13-34-22(24-18)25-19(27)12-33-16-8-6-15(7-9-16)26(2)35(30,31)17-10-4-14(23)5-11-17/h4-11,13H,3,12H2,1-2H3,(H,24,25,27).
What are the key properties of ethyl 2-[2-[[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate?
ethyl 2-[2-[[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate has a molecular weight of 521.55 g/mol, XLogP of 2.87, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate is sourced from PubChem (CID 2359158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).