4-(benzenesulfonyl)-5-[(2-fluorophenyl)methylsulfanyl]-2-phenyl-1,3-oxazole

C22H16FNO3S2 — CID 2156970

IUPAC4-(benzenesulfonyl)-5-[(2-fluorophenyl)methylsulfanyl]-2-phenyl-1,3-oxazole
SMILESO=S(=O)(c1ccccc1)c1nc(-c2ccccc2)oc1SCc1ccccc1F
InChIInChI=1S/C22H16FNO3S2/c23-19-14-8-7-11-17(19)15-28-22-21(29(25,26)18-12-5-2-6-13-18)24-20(27-22)16-9-3-1-4-10-16/h1-14H,15H2
InChIKeyPUSXNFFEFTUXCO-UHFFFAOYSA-N
MW425.51 g/mol
LogP5.61
Rot. Bonds6

About 4-(benzenesulfonyl)-5-[(2-fluorophenyl)methylsulfanyl]-2-phenyl-1,3-oxazole

4-(benzenesulfonyl)-5-[(2-fluorophenyl)methylsulfanyl]-2-phenyl-1,3-oxazole (PubChem CID 2156970) has the molecular formula C22H16FNO3S2 and a molecular weight of 425.51 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-5-[(2-fluorophenyl)methylsulfanyl]-2-phenyl-1,3-oxazole.

Molecular Properties

Compound Name4-(benzenesulfonyl)-5-[(2-fluorophenyl)methylsulfanyl]-2-phenyl-1,3-oxazole
PubChem CID2156970
Molecular FormulaC22H16FNO3S2
Molecular Weight425.51 g/mol
Exact Mass425.06
IUPAC Name4-(benzenesulfonyl)-5-[(2-fluorophenyl)methylsulfanyl]-2-phenyl-1,3-oxazole
SMILESO=S(=O)(c1ccccc1)c1nc(-c2ccccc2)oc1SCc1ccccc1F
InChIInChI=1S/C22H16FNO3S2/c23-19-14-8-7-11-17(19)15-28-22-21(29(25,26)18-12-5-2-6-13-18)24-20(27-22)16-9-3-1-4-10-16/h1-14H,15H2
InChIKeyPUSXNFFEFTUXCO-UHFFFAOYSA-N
XLogP5.61
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-5-[(2-fluorophenyl)methylsulfanyl]-2-phenyl-1,3-oxazole?
The IUPAC name of 4-(benzenesulfonyl)-5-[(2-fluorophenyl)methylsulfanyl]-2-phenyl-1,3-oxazole (CID 2156970) is 4-(benzenesulfonyl)-5-[(2-fluorophenyl)methylsulfanyl]-2-phenyl-1,3-oxazole.
What is the SMILES notation for 4-(benzenesulfonyl)-5-[(2-fluorophenyl)methylsulfanyl]-2-phenyl-1,3-oxazole?
The canonical SMILES for 4-(benzenesulfonyl)-5-[(2-fluorophenyl)methylsulfanyl]-2-phenyl-1,3-oxazole is O=S(=O)(c1ccccc1)c1nc(-c2ccccc2)oc1SCc1ccccc1F.
What is the InChIKey of 4-(benzenesulfonyl)-5-[(2-fluorophenyl)methylsulfanyl]-2-phenyl-1,3-oxazole?
The InChIKey is PUSXNFFEFTUXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO3S2/c23-19-14-8-7-11-17(19)15-28-22-21(29(25,26)18-12-5-2-6-13-18)24-20(27-22)16-9-3-1-4-10-16/h1-14H,15H2.
What are the key properties of 4-(benzenesulfonyl)-5-[(2-fluorophenyl)methylsulfanyl]-2-phenyl-1,3-oxazole?
4-(benzenesulfonyl)-5-[(2-fluorophenyl)methylsulfanyl]-2-phenyl-1,3-oxazole has a molecular weight of 425.51 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-5-[(2-fluorophenyl)methylsulfanyl]-2-phenyl-1,3-oxazole is sourced from PubChem (CID 2156970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).