[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl] benzoate

C25H22N2O6S — CID 18439660

IUPAC[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl] benzoate
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(OC(=O)c4ccccc4)c3)o2)c1
InChIInChI=1S/C25H22N2O6S/c1-3-34(29,30)20-12-13-22(31-2)21(15-20)27-25-26-16-23(33-25)18-10-7-11-19(14-18)32-24(28)17-8-5-4-6-9-17/h4-16H,3H2,1-2H3,(H,26,27)
InChIKeyMPHXGBQTNIUJIZ-UHFFFAOYSA-N
MW478.53 g/mol
LogP5.11
Rot. Bonds8

About [3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl] benzoate

[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl] benzoate (PubChem CID 18439660) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is [3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl] benzoate.

Molecular Properties

Compound Name[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl] benzoate
PubChem CID18439660
Molecular FormulaC25H22N2O6S
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC Name[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl] benzoate
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(OC(=O)c4ccccc4)c3)o2)c1
InChIInChI=1S/C25H22N2O6S/c1-3-34(29,30)20-12-13-22(31-2)21(15-20)27-25-26-16-23(33-25)18-10-7-11-19(14-18)32-24(28)17-8-5-4-6-9-17/h4-16H,3H2,1-2H3,(H,26,27)
InChIKeyMPHXGBQTNIUJIZ-UHFFFAOYSA-N
XLogP5.11
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl] benzoate?
The IUPAC name of [3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl] benzoate (CID 18439660) is [3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl] benzoate.
What is the SMILES notation for [3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl] benzoate?
The canonical SMILES for [3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl] benzoate is CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(OC(=O)c4ccccc4)c3)o2)c1.
What is the InChIKey of [3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl] benzoate?
The InChIKey is MPHXGBQTNIUJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6S/c1-3-34(29,30)20-12-13-22(31-2)21(15-20)27-25-26-16-23(33-25)18-10-7-11-19(14-18)32-24(28)17-8-5-4-6-9-17/h4-16H,3H2,1-2H3,(H,26,27).
What are the key properties of [3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl] benzoate?
[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl] benzoate has a molecular weight of 478.53 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl] benzoate is sourced from PubChem (CID 18439660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).