2-benzyl-5-(3-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole

C23H18FNO3S — CID 18701865

IUPAC2-benzyl-5-(3-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole
SMILESCS(=O)(=O)c1ccc(-c2nc(Cc3ccccc3)oc2-c2cccc(F)c2)cc1
InChIInChI=1S/C23H18FNO3S/c1-29(26,27)20-12-10-17(11-13-20)22-23(18-8-5-9-19(24)15-18)28-21(25-22)14-16-6-3-2-4-7-16/h2-13,15H,14H2,1H3
InChIKeyUEMZVBAOFAGZPT-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.14
Rot. Bonds5

About 2-benzyl-5-(3-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole

2-benzyl-5-(3-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole (PubChem CID 18701865) has the molecular formula C23H18FNO3S and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-benzyl-5-(3-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-benzyl-5-(3-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole
PubChem CID18701865
Molecular FormulaC23H18FNO3S
Molecular Weight407.47 g/mol
Exact Mass407.10
IUPAC Name2-benzyl-5-(3-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole
SMILESCS(=O)(=O)c1ccc(-c2nc(Cc3ccccc3)oc2-c2cccc(F)c2)cc1
InChIInChI=1S/C23H18FNO3S/c1-29(26,27)20-12-10-17(11-13-20)22-23(18-8-5-9-19(24)15-18)28-21(25-22)14-16-6-3-2-4-7-16/h2-13,15H,14H2,1H3
InChIKeyUEMZVBAOFAGZPT-UHFFFAOYSA-N
XLogP5.14
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(3-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole?
The IUPAC name of 2-benzyl-5-(3-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole (CID 18701865) is 2-benzyl-5-(3-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole.
What is the SMILES notation for 2-benzyl-5-(3-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole?
The canonical SMILES for 2-benzyl-5-(3-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole is CS(=O)(=O)c1ccc(-c2nc(Cc3ccccc3)oc2-c2cccc(F)c2)cc1.
What is the InChIKey of 2-benzyl-5-(3-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole?
The InChIKey is UEMZVBAOFAGZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO3S/c1-29(26,27)20-12-10-17(11-13-20)22-23(18-8-5-9-19(24)15-18)28-21(25-22)14-16-6-3-2-4-7-16/h2-13,15H,14H2,1H3.
What are the key properties of 2-benzyl-5-(3-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole?
2-benzyl-5-(3-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole has a molecular weight of 407.47 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(3-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole is sourced from PubChem (CID 18701865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).