[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate

C26H23N3O4S — CID 55427822

IUPAC[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
SMILESCc1ccc(-c2nnc(CCC(=O)OCC(=O)Nc3ccccc3Sc3ccccc3)o2)cc1
InChIInChI=1S/C26H23N3O4S/c1-18-11-13-19(14-12-18)26-29-28-24(33-26)15-16-25(31)32-17-23(30)27-21-9-5-6-10-22(21)34-20-7-3-2-4-8-20/h2-14H,15-17H2,1H3,(H,27,30)
InChIKeyMWXCTTWMUGTEHD-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.31
Rot. Bonds9

About [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate (PubChem CID 55427822) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
PubChem CID55427822
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
SMILESCc1ccc(-c2nnc(CCC(=O)OCC(=O)Nc3ccccc3Sc3ccccc3)o2)cc1
InChIInChI=1S/C26H23N3O4S/c1-18-11-13-19(14-12-18)26-29-28-24(33-26)15-16-25(31)32-17-23(30)27-21-9-5-6-10-22(21)34-20-7-3-2-4-8-20/h2-14H,15-17H2,1H3,(H,27,30)
InChIKeyMWXCTTWMUGTEHD-UHFFFAOYSA-N
XLogP5.31
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427868
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 4-oxopentanoate
CID 8627359
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427827
[2-(4-fluoroanilino)-2-oxoethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoate
CID 8003554
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-thiophen-3-ylpropanoate
CID 30060515
N-[2-(N-methylanilino)phenyl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 55753849
N-(2-ethoxyphenyl)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 51229615
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55481732
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427804
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3,5-dimethylbenzoate
CID 7749615
N-(2-methoxy-5-methylphenyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
CID 29206098
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide
CID 46420007

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate (CID 55427822) is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate is Cc1ccc(-c2nnc(CCC(=O)OCC(=O)Nc3ccccc3Sc3ccccc3)o2)cc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate?
The InChIKey is MWXCTTWMUGTEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-18-11-13-19(14-12-18)26-29-28-24(33-26)15-16-25(31)32-17-23(30)27-21-9-5-6-10-22(21)34-20-7-3-2-4-8-20/h2-14H,15-17H2,1H3,(H,27,30).
What are the key properties of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate?
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate has a molecular weight of 473.55 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate is sourced from PubChem (CID 55427822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).