2,3-dimethyl-5-(4-methylsulfonylphenyl)-4-phenyl-3H-1,2-oxazole

C18H19NO3S — CID 10381921

IUPAC2,3-dimethyl-5-(4-methylsulfonylphenyl)-4-phenyl-3H-1,2-oxazole
SMILESCC1C(c2ccccc2)=C(c2ccc(S(C)(=O)=O)cc2)ON1C
InChIInChI=1S/C18H19NO3S/c1-13-17(14-7-5-4-6-8-14)18(22-19(13)2)15-9-11-16(12-10-15)23(3,20)21/h4-13H,1-3H3
InChIKeyWHDGULRDPVFQTJ-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.22
Rot. Bonds3

About 2,3-dimethyl-5-(4-methylsulfonylphenyl)-4-phenyl-3H-1,2-oxazole

2,3-dimethyl-5-(4-methylsulfonylphenyl)-4-phenyl-3H-1,2-oxazole (PubChem CID 10381921) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 2,3-dimethyl-5-(4-methylsulfonylphenyl)-4-phenyl-3H-1,2-oxazole.

Molecular Properties

Compound Name2,3-dimethyl-5-(4-methylsulfonylphenyl)-4-phenyl-3H-1,2-oxazole
PubChem CID10381921
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name2,3-dimethyl-5-(4-methylsulfonylphenyl)-4-phenyl-3H-1,2-oxazole
SMILESCC1C(c2ccccc2)=C(c2ccc(S(C)(=O)=O)cc2)ON1C
InChIInChI=1S/C18H19NO3S/c1-13-17(14-7-5-4-6-8-14)18(22-19(13)2)15-9-11-16(12-10-15)23(3,20)21/h4-13H,1-3H3
InChIKeyWHDGULRDPVFQTJ-UHFFFAOYSA-N
XLogP3.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-(4-methylsulfonylphenyl)-4-phenyl-3H-1,2-oxazole?
The IUPAC name of 2,3-dimethyl-5-(4-methylsulfonylphenyl)-4-phenyl-3H-1,2-oxazole (CID 10381921) is 2,3-dimethyl-5-(4-methylsulfonylphenyl)-4-phenyl-3H-1,2-oxazole.
What is the SMILES notation for 2,3-dimethyl-5-(4-methylsulfonylphenyl)-4-phenyl-3H-1,2-oxazole?
The canonical SMILES for 2,3-dimethyl-5-(4-methylsulfonylphenyl)-4-phenyl-3H-1,2-oxazole is CC1C(c2ccccc2)=C(c2ccc(S(C)(=O)=O)cc2)ON1C.
What is the InChIKey of 2,3-dimethyl-5-(4-methylsulfonylphenyl)-4-phenyl-3H-1,2-oxazole?
The InChIKey is WHDGULRDPVFQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-13-17(14-7-5-4-6-8-14)18(22-19(13)2)15-9-11-16(12-10-15)23(3,20)21/h4-13H,1-3H3.
What are the key properties of 2,3-dimethyl-5-(4-methylsulfonylphenyl)-4-phenyl-3H-1,2-oxazole?
2,3-dimethyl-5-(4-methylsulfonylphenyl)-4-phenyl-3H-1,2-oxazole has a molecular weight of 329.42 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-(4-methylsulfonylphenyl)-4-phenyl-3H-1,2-oxazole is sourced from PubChem (CID 10381921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).