ethyl 2-[[2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]oxyacetyl]amino]benzoate

C19H21N3O7S — CID 24979974

IUPACethyl 2-[[2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)COC(=O)CSCC(=O)Nc1cc(C)on1
InChIInChI=1S/C19H21N3O7S/c1-3-27-19(26)13-6-4-5-7-14(13)20-16(23)9-28-18(25)11-30-10-17(24)21-15-8-12(2)29-22-15/h4-8H,3,9-11H2,1-2H3,(H,20,23)(H,21,22,24)
InChIKeyCPBHVELZJSKNRN-UHFFFAOYSA-N
MW435.46 g/mol
LogP2.01
Rot. Bonds10

About ethyl 2-[[2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]oxyacetyl]amino]benzoate

ethyl 2-[[2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]oxyacetyl]amino]benzoate (PubChem CID 24979974) has the molecular formula C19H21N3O7S and a molecular weight of 435.46 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]oxyacetyl]amino]benzoate
PubChem CID24979974
Molecular FormulaC19H21N3O7S
Molecular Weight435.46 g/mol
Exact Mass435.11
IUPAC Nameethyl 2-[[2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)COC(=O)CSCC(=O)Nc1cc(C)on1
InChIInChI=1S/C19H21N3O7S/c1-3-27-19(26)13-6-4-5-7-14(13)20-16(23)9-28-18(25)11-30-10-17(24)21-15-8-12(2)29-22-15/h4-8H,3,9-11H2,1-2H3,(H,20,23)(H,21,22,24)
InChIKeyCPBHVELZJSKNRN-UHFFFAOYSA-N
XLogP2.01
TPSA136.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]oxyacetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 2-(3-(5-(tert-butyl)isoxazol-3-yl)ureido)benzoate
CID 971573
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 2118247
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 2467590
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(diethylamino)benzoate
CID 2514844
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2116404
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate
CID 2117728
2-(5-methylisoxazol-3-ylamino)-2-oxoethyl 2-methyl-5-(N-m-tolylsulfamoyl)benzoate
CID 2117743
1-O-methyl 3-O-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 2551017
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate
CID 2551337
[2-(2-Methoxyphenyl)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7799127
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 24819695
[1-Oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 24980797

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]oxyacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]oxyacetyl]amino]benzoate (CID 24979974) is ethyl 2-[[2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]oxyacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]oxyacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)COC(=O)CSCC(=O)Nc1cc(C)on1.
What is the InChIKey of ethyl 2-[[2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]oxyacetyl]amino]benzoate?
The InChIKey is CPBHVELZJSKNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O7S/c1-3-27-19(26)13-6-4-5-7-14(13)20-16(23)9-28-18(25)11-30-10-17(24)21-15-8-12(2)29-22-15/h4-8H,3,9-11H2,1-2H3,(H,20,23)(H,21,22,24).
What are the key properties of ethyl 2-[[2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]oxyacetyl]amino]benzoate?
ethyl 2-[[2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]oxyacetyl]amino]benzoate has a molecular weight of 435.46 g/mol, XLogP of 2.01, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 24979974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).