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

C22H18N2O5S — CID 54572195

IUPAC[6-[(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate
SMILESCC1(Cc2ccc(OS(=O)(=O)c3ccccc3)cn2)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C22H18N2O5S/c1-22(21(25)28-20(24-22)16-8-4-2-5-9-16)14-17-12-13-18(15-23-17)29-30(26,27)19-10-6-3-7-11-19/h2-13,15H,14H2,1H3
InChIKeyZYCHLWADLBHDEB-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.15
Rot. Bonds6

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

[6-[(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate (PubChem CID 54572195) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is [6-[(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate.

Molecular Properties

Compound Name[6-[(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate
PubChem CID54572195
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Name[6-[(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate
SMILESCC1(Cc2ccc(OS(=O)(=O)c3ccccc3)cn2)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C22H18N2O5S/c1-22(21(25)28-20(24-22)16-8-4-2-5-9-16)14-17-12-13-18(15-23-17)29-30(26,27)19-10-6-3-7-11-19/h2-13,15H,14H2,1H3
InChIKeyZYCHLWADLBHDEB-UHFFFAOYSA-N
XLogP3.15
TPSA94.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.15
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-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate?
The IUPAC name of [6-[(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate (CID 54572195) is [6-[(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate.
What is the SMILES notation for [6-[(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate?
The canonical SMILES for [6-[(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate is CC1(Cc2ccc(OS(=O)(=O)c3ccccc3)cn2)N=C(c2ccccc2)OC1=O.
What is the InChIKey of [6-[(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate?
The InChIKey is ZYCHLWADLBHDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-22(21(25)28-20(24-22)16-8-4-2-5-9-16)14-17-12-13-18(15-23-17)29-30(26,27)19-10-6-3-7-11-19/h2-13,15H,14H2,1H3.
What are the key properties of [6-[(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate?
[6-[(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate has a molecular weight of 422.46 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate is sourced from PubChem (CID 54572195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).