[2-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate

C28H22N2O5S — CID 19349882

IUPAC[2-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate
SMILESO=C1OC(c2ccccc2)=NC1(Cc1ccccc1)Cc1ncccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C28H22N2O5S/c31-27-28(19-21-11-4-1-5-12-21,30-26(34-27)22-13-6-2-7-14-22)20-24-25(17-10-18-29-24)35-36(32,33)23-15-8-3-9-16-23/h1-18H,19-20H2
InChIKeyCFYKWFWLEIFOKX-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.38
Rot. Bonds8

About [2-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate

[2-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate (PubChem CID 19349882) has the molecular formula C28H22N2O5S and a molecular weight of 498.56 g/mol. Its IUPAC name is [2-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate.

Molecular Properties

Compound Name[2-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate
PubChem CID19349882
Molecular FormulaC28H22N2O5S
Molecular Weight498.56 g/mol
Exact Mass498.12
IUPAC Name[2-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate
SMILESO=C1OC(c2ccccc2)=NC1(Cc1ccccc1)Cc1ncccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C28H22N2O5S/c31-27-28(19-21-11-4-1-5-12-21,30-26(34-27)22-13-6-2-7-14-22)20-24-25(17-10-18-29-24)35-36(32,33)23-15-8-3-9-16-23/h1-18H,19-20H2
InChIKeyCFYKWFWLEIFOKX-UHFFFAOYSA-N
XLogP4.38
TPSA94.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate?
The IUPAC name of [2-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate (CID 19349882) is [2-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate.
What is the SMILES notation for [2-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate?
The canonical SMILES for [2-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate is O=C1OC(c2ccccc2)=NC1(Cc1ccccc1)Cc1ncccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate?
The InChIKey is CFYKWFWLEIFOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O5S/c31-27-28(19-21-11-4-1-5-12-21,30-26(34-27)22-13-6-2-7-14-22)20-24-25(17-10-18-29-24)35-36(32,33)23-15-8-3-9-16-23/h1-18H,19-20H2.
What are the key properties of [2-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate?
[2-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate has a molecular weight of 498.56 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate is sourced from PubChem (CID 19349882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).