(5S)-2-(4-fluorophenyl)-5-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,3-oxazol-4-one

C18H16FNO2S — CID 122206092

IUPAC(5S)-2-(4-fluorophenyl)-5-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,3-oxazol-4-one
SMILESCc1ccccc1CS[C@]1(C)OC(c2ccc(F)cc2)=NC1=O
InChIInChI=1S/C18H16FNO2S/c1-12-5-3-4-6-14(12)11-23-18(2)17(21)20-16(22-18)13-7-9-15(19)10-8-13/h3-10H,11H2,1-2H3/t18-/m0/s1
InChIKeyPBTKMVJKPJVGCC-SFHVURJKSA-N
MW329.40 g/mol
LogP4.09
Rot. Bonds4

About (5S)-2-(4-fluorophenyl)-5-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,3-oxazol-4-one

(5S)-2-(4-fluorophenyl)-5-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,3-oxazol-4-one (PubChem CID 122206092) has the molecular formula C18H16FNO2S and a molecular weight of 329.40 g/mol. Its IUPAC name is (5S)-2-(4-fluorophenyl)-5-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,3-oxazol-4-one.

Molecular Properties

Compound Name(5S)-2-(4-fluorophenyl)-5-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,3-oxazol-4-one
PubChem CID122206092
Molecular FormulaC18H16FNO2S
Molecular Weight329.40 g/mol
Exact Mass329.09
IUPAC Name(5S)-2-(4-fluorophenyl)-5-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,3-oxazol-4-one
SMILESCc1ccccc1CS[C@]1(C)OC(c2ccc(F)cc2)=NC1=O
InChIInChI=1S/C18H16FNO2S/c1-12-5-3-4-6-14(12)11-23-18(2)17(21)20-16(22-18)13-7-9-15(19)10-8-13/h3-10H,11H2,1-2H3/t18-/m0/s1
InChIKeyPBTKMVJKPJVGCC-SFHVURJKSA-N
XLogP4.09
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(4-fluorophenyl)-5-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,3-oxazol-4-one?
The IUPAC name of (5S)-2-(4-fluorophenyl)-5-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,3-oxazol-4-one (CID 122206092) is (5S)-2-(4-fluorophenyl)-5-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,3-oxazol-4-one.
What is the SMILES notation for (5S)-2-(4-fluorophenyl)-5-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,3-oxazol-4-one?
The canonical SMILES for (5S)-2-(4-fluorophenyl)-5-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,3-oxazol-4-one is Cc1ccccc1CS[C@]1(C)OC(c2ccc(F)cc2)=NC1=O.
What is the InChIKey of (5S)-2-(4-fluorophenyl)-5-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,3-oxazol-4-one?
The InChIKey is PBTKMVJKPJVGCC-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16FNO2S/c1-12-5-3-4-6-14(12)11-23-18(2)17(21)20-16(22-18)13-7-9-15(19)10-8-13/h3-10H,11H2,1-2H3/t18-/m0/s1.
What are the key properties of (5S)-2-(4-fluorophenyl)-5-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,3-oxazol-4-one?
(5S)-2-(4-fluorophenyl)-5-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,3-oxazol-4-one has a molecular weight of 329.40 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(4-fluorophenyl)-5-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,3-oxazol-4-one is sourced from PubChem (CID 122206092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).