3-[4-(2-methylphenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

C17H14F3NO2S — CID 155413173

IUPAC3-[4-(2-methylphenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESCc1ccccc1Sc1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C17H14F3NO2S/c1-11-4-2-3-5-15(11)24-13-8-6-12(7-9-13)14-10-16(22,23-21-14)17(18,19)20/h2-9,22H,10H2,1H3
InChIKeyASWDOUMYLMQWJL-UHFFFAOYSA-N
MW353.37 g/mol
LogP4.52
Rot. Bonds3

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

3-[4-(2-methylphenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (PubChem CID 155413173) has the molecular formula C17H14F3NO2S and a molecular weight of 353.37 g/mol. Its IUPAC name is 3-[4-(2-methylphenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name3-[4-(2-methylphenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
PubChem CID155413173
Molecular FormulaC17H14F3NO2S
Molecular Weight353.37 g/mol
Exact Mass353.07
IUPAC Name3-[4-(2-methylphenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESCc1ccccc1Sc1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C17H14F3NO2S/c1-11-4-2-3-5-15(11)24-13-8-6-12(7-9-13)14-10-16(22,23-21-14)17(18,19)20/h2-9,22H,10H2,1H3
InChIKeyASWDOUMYLMQWJL-UHFFFAOYSA-N
XLogP4.52
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(fluoromethyl)-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-4H-1,2-oxazol-5-ol
CID 14954402
(4S,5R)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-4H-1,2-oxazole
CID 15643600
(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
(5R)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole
CID 143608169
[5-(fluoromethyl)-5-hydroxy-3-phenyl-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium
CID 143608207
3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 151084983
3-[4-(benzenesulfonylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155412808
3-[4-(2-chlorophenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155412894
3-[4-[(phenylsulfonimidoyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155412933
3-[4-(2-chlorophenyl)sulfinylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155412953

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylphenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The IUPAC name of 3-[4-(2-methylphenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (CID 155413173) is 3-[4-(2-methylphenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 3-[4-(2-methylphenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The canonical SMILES for 3-[4-(2-methylphenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is Cc1ccccc1Sc1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1.
What is the InChIKey of 3-[4-(2-methylphenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The InChIKey is ASWDOUMYLMQWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO2S/c1-11-4-2-3-5-15(11)24-13-8-6-12(7-9-13)14-10-16(22,23-21-14)17(18,19)20/h2-9,22H,10H2,1H3.
What are the key properties of 3-[4-(2-methylphenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
3-[4-(2-methylphenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol has a molecular weight of 353.37 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylphenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 155413173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).