3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

C17H14F3NO2S — CID 155413199

IUPAC3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESOC1(C(F)(F)F)CC(c2ccc(CSc3ccccc3)cc2)=NO1
InChIInChI=1S/C17H14F3NO2S/c18-17(19,20)16(22)10-15(21-23-16)13-8-6-12(7-9-13)11-24-14-4-2-1-3-5-14/h1-9,22H,10-11H2
InChIKeyFHODGXWSCBALPP-UHFFFAOYSA-N
MW353.37 g/mol
LogP4.35
Rot. Bonds4

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

3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (PubChem CID 155413199) has the molecular formula C17H14F3NO2S and a molecular weight of 353.37 g/mol. Its IUPAC name is 3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
PubChem CID155413199
Molecular FormulaC17H14F3NO2S
Molecular Weight353.37 g/mol
Exact Mass353.07
IUPAC Name3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESOC1(C(F)(F)F)CC(c2ccc(CSc3ccccc3)cc2)=NO1
InChIInChI=1S/C17H14F3NO2S/c18-17(19,20)16(22)10-15(21-23-16)13-8-6-12(7-9-13)11-24-14-4-2-1-3-5-14/h1-9,22H,10-11H2
InChIKeyFHODGXWSCBALPP-UHFFFAOYSA-N
XLogP4.35
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-5-phenyl-5-(phenylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole
CID 164668250
5-Phenylsulfanyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
CID 102048725
5-(fluoromethyl)-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-4H-1,2-oxazol-5-ol
CID 14954402
(4S,5R)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole
CID 59652527
(4S,5R)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole
CID 117788597
(4S,5R)-5-(difluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-4H-1,2-oxazole
CID 117788604
4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(2,2,2-trifluoroethylsulfanyl)benzonitrile
CID 140126456
3-(2,4-difluorophenyl)-5-[(2,6-difluorophenyl)methylsulfanylmethyl]-5-methyl-4H-1,2-oxazole
CID 140197521
3-(2,5-difluorophenyl)-5-[(2,6-difluorophenyl)methylsulfanylmethyl]-5-methyl-4H-1,2-oxazole
CID 140197535
5-[(2,6-difluorophenyl)methylsulfanylmethyl]-3-(2-fluorophenyl)-5-methyl-4H-1,2-oxazole
CID 140197554
3-(2,3-difluorophenyl)-5-[(2,6-difluorophenyl)methylsulfanylmethyl]-5-methyl-4H-1,2-oxazole
CID 140197557
5-(difluoromethyl)-3-[2-fluoro-4-(4-fluorophenyl)phenyl]-4H-1,2-oxazol-5-ol
CID 140295828

Frequently Asked Questions

What is the IUPAC name of 3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The IUPAC name of 3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (CID 155413199) is 3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The canonical SMILES for 3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is OC1(C(F)(F)F)CC(c2ccc(CSc3ccccc3)cc2)=NO1.
What is the InChIKey of 3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The InChIKey is FHODGXWSCBALPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO2S/c18-17(19,20)16(22)10-15(21-23-16)13-8-6-12(7-9-13)11-24-14-4-2-1-3-5-14/h1-9,22H,10-11H2.
What are the key properties of 3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol has a molecular weight of 353.37 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 155413199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).