[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C16H15N3O4S — CID 2570542

IUPAC[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)Nc1ccccc1SCC#N
InChIInChI=1S/C16H15N3O4S/c1-10-15(11(2)23-19-10)16(21)22-9-14(20)18-12-5-3-4-6-13(12)24-8-7-17/h3-6H,8-9H2,1-2H3,(H,18,20)
InChIKeyKDAHLETZUPXXMP-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.70
Rot. Bonds6

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 2570542) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID2570542
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)Nc1ccccc1SCC#N
InChIInChI=1S/C16H15N3O4S/c1-10-15(11(2)23-19-10)16(21)22-9-14(20)18-12-5-3-4-6-13(12)24-8-7-17/h3-6H,8-9H2,1-2H3,(H,18,20)
InChIKeyKDAHLETZUPXXMP-UHFFFAOYSA-N
XLogP2.70
TPSA105.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 2570542) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)OCC(=O)Nc1ccccc1SCC#N.
What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is KDAHLETZUPXXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-10-15(11(2)23-19-10)16(21)22-9-14(20)18-12-5-3-4-6-13(12)24-8-7-17/h3-6H,8-9H2,1-2H3,(H,18,20).
What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 345.38 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2570542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).