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

C22H20N2O4S — CID 3058220

IUPAC4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole
SMILESC[n+]1ccc(-c2ncc(-c3ccccc3)o2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H13N2O.C7H8O3S/c1-17-9-7-13(8-10-17)15-16-11-14(18-15)12-5-3-2-4-6-12;1-6-2-4-7(5-3-6)11(8,9)10/h2-11H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyPIXCCZOFOOEFLW-UHFFFAOYSA-M
MW408.48 g/mol
LogP3.73
Rot. Bonds3

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

4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole (PubChem CID 3058220) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole.

Molecular Properties

Compound Name4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole
PubChem CID3058220
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole
SMILESC[n+]1ccc(-c2ncc(-c3ccccc3)o2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H13N2O.C7H8O3S/c1-17-9-7-13(8-10-17)15-16-11-14(18-15)12-5-3-2-4-6-12;1-6-2-4-7(5-3-6)11(8,9)10/h2-11H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyPIXCCZOFOOEFLW-UHFFFAOYSA-M
XLogP3.73
TPSA87.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.73
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'}

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Related Compounds

Pyridine, 4-(5-phenyl-2-oxazolyl)-
CID 156519
alpha-Ketooxazole, 5ll
CID 16735550
alpha-Ketooxazole, 5mm
CID 16735551
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-3-(4-(phenylthio)phenyl)propane
CID 16736009
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(4-(methylthio)phenyl)heptane
CID 16736630
alpha-Ketooxazole, 5kk
CID 16737011
3-(Methyl(3-phenylpropyl)amino)-1-(5-(pyridin-2-yl)oxazol-2-yl)propan-1-one
CID 16738148
4-(5-Methyl-4-(tosylmethyl)oxazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 20916937
4-[5-(4-Methylphenyl)-1,3-oxazol-2-yl]pyridine
CID 616745
1-[5-[5-[(E)-2-methylsulfinylethenyl]-2-pyridinyl]-1,3-oxazol-2-yl]-7-phenylheptan-1-one
CID 76325440
1-[5-[5-[(E)-2-methylsulfonylethenyl]-2-pyridinyl]-1,3-oxazol-2-yl]-7-phenylheptan-1-one
CID 76336259
ethyl (E)-2-[6-[2-(7-phenylheptanoyl)-1,3-oxazol-5-yl]-3-pyridinyl]ethenesulfonate
CID 76336262

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole?
The IUPAC name of 4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole (CID 3058220) is 4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole.
What is the SMILES notation for 4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole?
The canonical SMILES for 4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole is C[n+]1ccc(-c2ncc(-c3ccccc3)o2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole?
The InChIKey is PIXCCZOFOOEFLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13N2O.C7H8O3S/c1-17-9-7-13(8-10-17)15-16-11-14(18-15)12-5-3-2-4-6-12;1-6-2-4-7(5-3-6)11(8,9)10/h2-11H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole?
4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole has a molecular weight of 408.48 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole is sourced from PubChem (CID 3058220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).