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

C20H17ClN2O4S — CID 7780505

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCSc1ccccc1NC(=O)COC(=O)c1c(-c2ccccc2Cl)noc1C
InChIInChI=1S/C20H17ClN2O4S/c1-12-18(19(23-27-12)13-7-3-4-8-14(13)21)20(25)26-11-17(24)22-15-9-5-6-10-16(15)28-2/h3-10H,11H2,1-2H3,(H,22,24)
InChIKeyKABULVLJVQIAHJ-UHFFFAOYSA-N
MW416.89 g/mol
LogP4.82
Rot. Bonds6

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

[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 7780505) has the molecular formula C20H17ClN2O4S and a molecular weight of 416.89 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID7780505
Molecular FormulaC20H17ClN2O4S
Molecular Weight416.89 g/mol
Exact Mass416.06
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCSc1ccccc1NC(=O)COC(=O)c1c(-c2ccccc2Cl)noc1C
InChIInChI=1S/C20H17ClN2O4S/c1-12-18(19(23-27-12)13-7-3-4-8-14(13)21)20(25)26-11-17(24)22-15-9-5-6-10-16(15)28-2/h3-10H,11H2,1-2H3,(H,22,24)
InChIKeyKABULVLJVQIAHJ-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

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Related Compounds

[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 7377059
[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
[2-(2,3-dichloroanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7581681
phenacyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 1016479
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9336951
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 8704958
methoxymethyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9114662
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9336620
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 7377041
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529376

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 7780505) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is CSc1ccccc1NC(=O)COC(=O)c1c(-c2ccccc2Cl)noc1C.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is KABULVLJVQIAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4S/c1-12-18(19(23-27-12)13-7-3-4-8-14(13)21)20(25)26-11-17(24)22-15-9-5-6-10-16(15)28-2/h3-10H,11H2,1-2H3,(H,22,24).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
[2-(2-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-(2-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 7780505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).