ethyl 4-[[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]sulfanylacetyl]amino]benzoate

C22H18Cl2N2O5S — CID 4163249

IUPACethyl 4-[[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1
InChIInChI=1S/C22H18Cl2N2O5S/c1-3-30-21(28)13-7-9-14(10-8-13)25-17(27)11-32-22(29)18-12(2)31-26-20(18)19-15(23)5-4-6-16(19)24/h4-10H,3,11H2,1-2H3,(H,25,27)
InChIKeyPNRLGNYJNNXJMS-UHFFFAOYSA-N
MW493.37 g/mol
LogP5.65
Rot. Bonds7

About ethyl 4-[[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]sulfanylacetyl]amino]benzoate

ethyl 4-[[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]sulfanylacetyl]amino]benzoate (PubChem CID 4163249) has the molecular formula C22H18Cl2N2O5S and a molecular weight of 493.37 g/mol. Its IUPAC name is ethyl 4-[[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]sulfanylacetyl]amino]benzoate
PubChem CID4163249
Molecular FormulaC22H18Cl2N2O5S
Molecular Weight493.37 g/mol
Exact Mass492.03
IUPAC Nameethyl 4-[[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1
InChIInChI=1S/C22H18Cl2N2O5S/c1-3-30-21(28)13-7-9-14(10-8-13)25-17(27)11-32-22(29)18-12(2)31-26-20(18)19-15(23)5-4-6-16(19)24/h4-10H,3,11H2,1-2H3,(H,25,27)
InChIKeyPNRLGNYJNNXJMS-UHFFFAOYSA-N
XLogP5.65
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.37
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529381
diethyl 5-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 43009709
N-(4-acetylphenyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1118276
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529337
3-(2,6-dichlorophenyl)-N-(4-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1008270
[2-(4-acetylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 8704980
3-(2,6-dichlorophenyl)-5-methyl-N-(4-methylsulfanylphenyl)-1,2-oxazole-4-carboxamide
CID 39644444
ethyl 4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]benzoate
CID 17488167
ethyl 4-[[3-(3-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108955120
ethyl 4-[[2-[2-(2,6-dichlorophenyl)acetyl]oxyacetyl]amino]benzoate
CID 7767309
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]sulfanylacetyl]amino]benzoate (CID 4163249) is ethyl 4-[[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1.
What is the InChIKey of ethyl 4-[[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]sulfanylacetyl]amino]benzoate?
The InChIKey is PNRLGNYJNNXJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O5S/c1-3-30-21(28)13-7-9-14(10-8-13)25-17(27)11-32-22(29)18-12(2)31-26-20(18)19-15(23)5-4-6-16(19)24/h4-10H,3,11H2,1-2H3,(H,25,27).
What are the key properties of ethyl 4-[[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]sulfanylacetyl]amino]benzoate has a molecular weight of 493.37 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 4163249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).