[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C20H17ClN2O4S — CID 7377059

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCSc1cccc(NC(=O)COC(=O)c2c(-c3ccccc3Cl)noc2C)c1
InChIInChI=1S/C20H17ClN2O4S/c1-12-18(19(23-27-12)15-8-3-4-9-16(15)21)20(25)26-11-17(24)22-13-6-5-7-14(10-13)28-2/h3-10H,11H2,1-2H3,(H,22,24)
InChIKeyRIWTUXNVCSXAND-UHFFFAOYSA-N
MW416.89 g/mol
LogP4.82
Rot. Bonds6

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 7377059) has the molecular formula C20H17ClN2O4S and a molecular weight of 416.89 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID7377059
Molecular FormulaC20H17ClN2O4S
Molecular Weight416.89 g/mol
Exact Mass416.06
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCSc1cccc(NC(=O)COC(=O)c2c(-c3ccccc3Cl)noc2C)c1
InChIInChI=1S/C20H17ClN2O4S/c1-12-18(19(23-27-12)15-8-3-4-9-16(15)21)20(25)26-11-17(24)22-13-6-5-7-14(10-13)28-2/h3-10H,11H2,1-2H3,(H,22,24)
InChIKeyRIWTUXNVCSXAND-UHFFFAOYSA-N
XLogP4.82
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 7780505
[2-(4-acetylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 8704980
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 8704959
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9336891
phenacyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 1016479
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529381
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529383
[2-(3-chloroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2682165
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529303
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9336951
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529376
methoxymethyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9114662

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 7377059) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is CSc1cccc(NC(=O)COC(=O)c2c(-c3ccccc3Cl)noc2C)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is RIWTUXNVCSXAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4S/c1-12-18(19(23-27-12)15-8-3-4-9-16(15)21)20(25)26-11-17(24)22-13-6-5-7-14(10-13)28-2/h3-10H,11H2,1-2H3,(H,22,24).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 416.89 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 7377059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).