[6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate

C28H22N2O5S — CID 54060760

IUPAC[6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate
SMILESO=C1OC(c2ccccc2)=NC1(Cc1ccccc1)Cc1ccc(OS(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C28H22N2O5S/c31-27-28(18-21-10-4-1-5-11-21,30-26(34-27)22-12-6-2-7-13-22)19-23-16-17-24(20-29-23)35-36(32,33)25-14-8-3-9-15-25/h1-17,20H,18-19H2
InChIKeyLZNKTRCCGNTRRC-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.38
Rot. Bonds8

About [6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate

[6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate (PubChem CID 54060760) has the molecular formula C28H22N2O5S and a molecular weight of 498.56 g/mol. Its IUPAC name is [6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate.

Molecular Properties

Compound Name[6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate
PubChem CID54060760
Molecular FormulaC28H22N2O5S
Molecular Weight498.56 g/mol
Exact Mass498.12
IUPAC Name[6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate
SMILESO=C1OC(c2ccccc2)=NC1(Cc1ccccc1)Cc1ccc(OS(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C28H22N2O5S/c31-27-28(18-21-10-4-1-5-11-21,30-26(34-27)22-12-6-2-7-13-22)19-23-16-17-24(20-29-23)35-36(32,33)25-14-8-3-9-15-25/h1-17,20H,18-19H2
InChIKeyLZNKTRCCGNTRRC-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 [6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate?
The IUPAC name of [6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate (CID 54060760) is [6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate.
What is the SMILES notation for [6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate?
The canonical SMILES for [6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate is O=C1OC(c2ccccc2)=NC1(Cc1ccccc1)Cc1ccc(OS(=O)(=O)c2ccccc2)cn1.
What is the InChIKey of [6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate?
The InChIKey is LZNKTRCCGNTRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O5S/c31-27-28(18-21-10-4-1-5-11-21,30-26(34-27)22-12-6-2-7-13-22)19-23-16-17-24(20-29-23)35-36(32,33)25-14-8-3-9-15-25/h1-17,20H,18-19H2.
What are the key properties of [6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate?
[6-[(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 [6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate is sourced from PubChem (CID 54060760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).