2-[3-(4-fluorophenyl)-4-(4-methylsulfinylphenyl)phenyl]-1,3-oxazole

C22H16FNO2S — CID 70112820

IUPAC2-[3-(4-fluorophenyl)-4-(4-methylsulfinylphenyl)phenyl]-1,3-oxazole
SMILESCS(=O)c1ccc(-c2ccc(-c3ncco3)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H16FNO2S/c1-27(25)19-9-4-15(5-10-19)20-11-6-17(22-24-12-13-26-22)14-21(20)16-2-7-18(23)8-3-16/h2-14H,1H3
InChIKeyQTDWWWPCUYISGX-UHFFFAOYSA-N
MW377.44 g/mol
LogP5.55
Rot. Bonds4

About 2-[3-(4-fluorophenyl)-4-(4-methylsulfinylphenyl)phenyl]-1,3-oxazole

2-[3-(4-fluorophenyl)-4-(4-methylsulfinylphenyl)phenyl]-1,3-oxazole (PubChem CID 70112820) has the molecular formula C22H16FNO2S and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-4-(4-methylsulfinylphenyl)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-4-(4-methylsulfinylphenyl)phenyl]-1,3-oxazole
PubChem CID70112820
Molecular FormulaC22H16FNO2S
Molecular Weight377.44 g/mol
Exact Mass377.09
IUPAC Name2-[3-(4-fluorophenyl)-4-(4-methylsulfinylphenyl)phenyl]-1,3-oxazole
SMILESCS(=O)c1ccc(-c2ccc(-c3ncco3)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H16FNO2S/c1-27(25)19-9-4-15(5-10-19)20-11-6-17(22-24-12-13-26-22)14-21(20)16-2-7-18(23)8-3-16/h2-14H,1H3
InChIKeyQTDWWWPCUYISGX-UHFFFAOYSA-N
XLogP5.55
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.44
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-4-(4-methylsulfinylphenyl)phenyl]-1,3-oxazole?
The IUPAC name of 2-[3-(4-fluorophenyl)-4-(4-methylsulfinylphenyl)phenyl]-1,3-oxazole (CID 70112820) is 2-[3-(4-fluorophenyl)-4-(4-methylsulfinylphenyl)phenyl]-1,3-oxazole.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-4-(4-methylsulfinylphenyl)phenyl]-1,3-oxazole?
The canonical SMILES for 2-[3-(4-fluorophenyl)-4-(4-methylsulfinylphenyl)phenyl]-1,3-oxazole is CS(=O)c1ccc(-c2ccc(-c3ncco3)cc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-4-(4-methylsulfinylphenyl)phenyl]-1,3-oxazole?
The InChIKey is QTDWWWPCUYISGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO2S/c1-27(25)19-9-4-15(5-10-19)20-11-6-17(22-24-12-13-26-22)14-21(20)16-2-7-18(23)8-3-16/h2-14H,1H3.
What are the key properties of 2-[3-(4-fluorophenyl)-4-(4-methylsulfinylphenyl)phenyl]-1,3-oxazole?
2-[3-(4-fluorophenyl)-4-(4-methylsulfinylphenyl)phenyl]-1,3-oxazole has a molecular weight of 377.44 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-4-(4-methylsulfinylphenyl)phenyl]-1,3-oxazole is sourced from PubChem (CID 70112820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).