ethyl 4-[[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate

C19H22N2O6S — CID 7362556

IUPACethyl 4-[[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COC(=O)CSCc2c(C)noc2C)cc1
InChIInChI=1S/C19H22N2O6S/c1-4-25-19(24)14-5-7-15(8-6-14)20-17(22)9-26-18(23)11-28-10-16-12(2)21-27-13(16)3/h5-8H,4,9-11H2,1-3H3,(H,20,22)
InChIKeyCBLZXGQUGPJPHQ-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.88
Rot. Bonds9

About ethyl 4-[[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate

ethyl 4-[[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate (PubChem CID 7362556) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is ethyl 4-[[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate
PubChem CID7362556
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Nameethyl 4-[[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COC(=O)CSCc2c(C)noc2C)cc1
InChIInChI=1S/C19H22N2O6S/c1-4-25-19(24)14-5-7-15(8-6-14)20-17(22)9-26-18(23)11-28-10-16-12(2)21-27-13(16)3/h5-8H,4,9-11H2,1-3H3,(H,20,22)
InChIKeyCBLZXGQUGPJPHQ-UHFFFAOYSA-N
XLogP2.88
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(4-ethoxyanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 7362572
[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 4841231
ethyl 4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]benzoate
CID 17488167
ethyl 4-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate
CID 7773460
ethyl 4-[[2-[2-(thiophen-2-ylmethylsulfanyl)acetyl]oxyacetyl]amino]benzoate
CID 8506477
[2-[(4-chlorobenzoyl)amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 4785633
ethyl 1-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-5-methylpyrazole-4-carboxylate
CID 31908892
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
CID 37034593
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 7362480
ethyl 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate
CID 18194394
[2-(2-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 7362599
2-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenoxy]-N,N-dimethylacetamide
CID 30860068

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate (CID 7362556) is ethyl 4-[[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COC(=O)CSCc2c(C)noc2C)cc1.
What is the InChIKey of ethyl 4-[[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate?
The InChIKey is CBLZXGQUGPJPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-4-25-19(24)14-5-7-15(8-6-14)20-17(22)9-26-18(23)11-28-10-16-12(2)21-27-13(16)3/h5-8H,4,9-11H2,1-3H3,(H,20,22).
What are the key properties of ethyl 4-[[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate?
ethyl 4-[[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate has a molecular weight of 406.46 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 7362556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).