(5S)-5-phenyl-5-(phenylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole

C23H18F3NOS — CID 164668250

IUPAC(5S)-5-phenyl-5-(phenylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole
SMILESFC(F)(F)c1ccc(C2=NO[C@](CSc3ccccc3)(c3ccccc3)C2)cc1
InChIInChI=1S/C23H18F3NOS/c24-23(25,26)19-13-11-17(12-14-19)21-15-22(28-27-21,18-7-3-1-4-8-18)16-29-20-9-5-2-6-10-20/h1-14H,15-16H2/t22-/m1/s1
InChIKeyFBACKBBGSONZDX-JOCHJYFZSA-N
MW413.46 g/mol
LogP6.52
Rot. Bonds5

About (5S)-5-phenyl-5-(phenylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole

(5S)-5-phenyl-5-(phenylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole (PubChem CID 164668250) has the molecular formula C23H18F3NOS and a molecular weight of 413.46 g/mol. Its IUPAC name is (5S)-5-phenyl-5-(phenylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole.

Molecular Properties

Compound Name(5S)-5-phenyl-5-(phenylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole
PubChem CID164668250
Molecular FormulaC23H18F3NOS
Molecular Weight413.46 g/mol
Exact Mass413.11
IUPAC Name(5S)-5-phenyl-5-(phenylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole
SMILESFC(F)(F)c1ccc(C2=NO[C@](CSc3ccccc3)(c3ccccc3)C2)cc1
InChIInChI=1S/C23H18F3NOS/c24-23(25,26)19-13-11-17(12-14-19)21-15-22(28-27-21,18-7-3-1-4-8-18)16-29-20-9-5-2-6-10-20/h1-14H,15-16H2/t22-/m1/s1
InChIKeyFBACKBBGSONZDX-JOCHJYFZSA-N
XLogP6.52
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.46
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-phenyl-5-(phenylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole?
The IUPAC name of (5S)-5-phenyl-5-(phenylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole (CID 164668250) is (5S)-5-phenyl-5-(phenylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole.
What is the SMILES notation for (5S)-5-phenyl-5-(phenylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole?
The canonical SMILES for (5S)-5-phenyl-5-(phenylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole is FC(F)(F)c1ccc(C2=NO[C@](CSc3ccccc3)(c3ccccc3)C2)cc1.
What is the InChIKey of (5S)-5-phenyl-5-(phenylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole?
The InChIKey is FBACKBBGSONZDX-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H18F3NOS/c24-23(25,26)19-13-11-17(12-14-19)21-15-22(28-27-21,18-7-3-1-4-8-18)16-29-20-9-5-2-6-10-20/h1-14H,15-16H2/t22-/m1/s1.
What are the key properties of (5S)-5-phenyl-5-(phenylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole?
(5S)-5-phenyl-5-(phenylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole has a molecular weight of 413.46 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-phenyl-5-(phenylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole is sourced from PubChem (CID 164668250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).