2-(1-ethylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole;4-methylbenzenesulfonate

C23H22N2O4S — CID 17389446

IUPAC2-(1-ethylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole;4-methylbenzenesulfonate
SMILESCC[n+]1ccc(-c2ncc(-c3ccccc3)o2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H15N2O.C7H8O3S/c1-2-18-10-8-14(9-11-18)16-17-12-15(19-16)13-6-4-3-5-7-13;1-6-2-4-7(5-3-6)11(8,9)10/h3-12H,2H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyVFVZDTGJQTUPOT-UHFFFAOYSA-M
MW422.51 g/mol
LogP4.22
Rot. Bonds4

About 2-(1-ethylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole;4-methylbenzenesulfonate

2-(1-ethylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole;4-methylbenzenesulfonate (PubChem CID 17389446) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-(1-ethylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(1-ethylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole;4-methylbenzenesulfonate
PubChem CID17389446
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name2-(1-ethylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole;4-methylbenzenesulfonate
SMILESCC[n+]1ccc(-c2ncc(-c3ccccc3)o2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H15N2O.C7H8O3S/c1-2-18-10-8-14(9-11-18)16-17-12-15(19-16)13-6-4-3-5-7-13;1-6-2-4-7(5-3-6)11(8,9)10/h3-12H,2H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyVFVZDTGJQTUPOT-UHFFFAOYSA-M
XLogP4.22
TPSA87.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(1-ethylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole;4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole;4-methylbenzenesulfonate?
The IUPAC name of 2-(1-ethylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole;4-methylbenzenesulfonate (CID 17389446) is 2-(1-ethylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole;4-methylbenzenesulfonate.
What is the SMILES notation for 2-(1-ethylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole;4-methylbenzenesulfonate?
The canonical SMILES for 2-(1-ethylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole;4-methylbenzenesulfonate is CC[n+]1ccc(-c2ncc(-c3ccccc3)o2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-(1-ethylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole;4-methylbenzenesulfonate?
The InChIKey is VFVZDTGJQTUPOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15N2O.C7H8O3S/c1-2-18-10-8-14(9-11-18)16-17-12-15(19-16)13-6-4-3-5-7-13;1-6-2-4-7(5-3-6)11(8,9)10/h3-12H,2H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-(1-ethylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole;4-methylbenzenesulfonate?
2-(1-ethylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole;4-methylbenzenesulfonate has a molecular weight of 422.51 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole;4-methylbenzenesulfonate is sourced from PubChem (CID 17389446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).