ethyl 2-[2-[[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate

C20H21N3O6S3 — CID 2361764

IUPACethyl 2-[2-[[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)n1
InChIInChI=1S/C20H21N3O6S3/c1-3-28-18(25)11-14-13-31-20(21-14)22-17(24)12-29-16-8-6-15(7-9-16)23(2)32(26,27)19-5-4-10-30-19/h4-10,13H,3,11-12H2,1-2H3,(H,21,22,24)
InChIKeyWQVHBZRFHBQKEB-UHFFFAOYSA-N
MW495.60 g/mol
LogP3.15
Rot. Bonds10

About ethyl 2-[2-[[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 2361764) has the molecular formula C20H21N3O6S3 and a molecular weight of 495.60 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID2361764
Molecular FormulaC20H21N3O6S3
Molecular Weight495.60 g/mol
Exact Mass495.06
IUPAC Nameethyl 2-[2-[[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)n1
InChIInChI=1S/C20H21N3O6S3/c1-3-28-18(25)11-14-13-31-20(21-14)22-17(24)12-29-16-8-6-15(7-9-16)23(2)32(26,27)19-5-4-10-30-19/h4-10,13H,3,11-12H2,1-2H3,(H,21,22,24)
InChIKeyWQVHBZRFHBQKEB-UHFFFAOYSA-N
XLogP3.15
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[2-[[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate 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-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(1,3-thiazol-2-yl)acetamide
CID 2408166
2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 2460030
N-(1,3-benzothiazol-2-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide
CID 2336146
Ethyl 2-[2-[[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate
CID 2359158
2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(1,3-benzothiazol-2-yl)acetamide
CID 2421432
2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-(4-propoxyphenyl)acetamide
CID 171353563
N-(4-ethoxyphenyl)-2-(2-((4-(methylsulfonyl)phenyl)amino)thiazol-4-yl)acetamide
CID 30860042
Ethyl (2-(4-ethoxyanilino)-1,3-thiazol-4-yl)acetate
CID 365852
[2-[(6-Methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23737215
[2-(1,3-Benzothiazol-2-ylamino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23791090
[2-Oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
CID 23939452

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 2361764) is ethyl 2-[2-[[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)n1.
What is the InChIKey of ethyl 2-[2-[[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is WQVHBZRFHBQKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S3/c1-3-28-18(25)11-14-13-31-20(21-14)22-17(24)12-29-16-8-6-15(7-9-16)23(2)32(26,27)19-5-4-10-30-19/h4-10,13H,3,11-12H2,1-2H3,(H,21,22,24).
What are the key properties of ethyl 2-[2-[[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 495.60 g/mol, XLogP of 3.15, 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-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2361764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).