5-(3,5-dichlorophenyl)-3-(4-methylsulfinylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole

C17H12Cl2F3NO2S — CID 24872707

IUPAC5-(3,5-dichlorophenyl)-3-(4-methylsulfinylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCS(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C17H12Cl2F3NO2S/c1-26(24)14-4-2-10(3-5-14)15-9-16(25-23-15,17(20,21)22)11-6-12(18)8-13(19)7-11/h2-8H,9H2,1H3
InChIKeyNYSBPUKYDGOOFJ-UHFFFAOYSA-N
MW422.26 g/mol
LogP5.31
Rot. Bonds3

About 5-(3,5-dichlorophenyl)-3-(4-methylsulfinylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole

5-(3,5-dichlorophenyl)-3-(4-methylsulfinylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 24872707) has the molecular formula C17H12Cl2F3NO2S and a molecular weight of 422.26 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-3-(4-methylsulfinylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-3-(4-methylsulfinylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID24872707
Molecular FormulaC17H12Cl2F3NO2S
Molecular Weight422.26 g/mol
Exact Mass420.99
IUPAC Name5-(3,5-dichlorophenyl)-3-(4-methylsulfinylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCS(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C17H12Cl2F3NO2S/c1-26(24)14-4-2-10(3-5-14)15-9-16(25-23-15,17(20,21)22)11-6-12(18)8-13(19)7-11/h2-8H,9H2,1H3
InChIKeyNYSBPUKYDGOOFJ-UHFFFAOYSA-N
XLogP5.31
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.26
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)-3-(4-methylsulfinylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of 5-(3,5-dichlorophenyl)-3-(4-methylsulfinylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (CID 24872707) is 5-(3,5-dichlorophenyl)-3-(4-methylsulfinylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for 5-(3,5-dichlorophenyl)-3-(4-methylsulfinylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for 5-(3,5-dichlorophenyl)-3-(4-methylsulfinylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is CS(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 5-(3,5-dichlorophenyl)-3-(4-methylsulfinylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is NYSBPUKYDGOOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F3NO2S/c1-26(24)14-4-2-10(3-5-14)15-9-16(25-23-15,17(20,21)22)11-6-12(18)8-13(19)7-11/h2-8H,9H2,1H3.
What are the key properties of 5-(3,5-dichlorophenyl)-3-(4-methylsulfinylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
5-(3,5-dichlorophenyl)-3-(4-methylsulfinylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 422.26 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)-3-(4-methylsulfinylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 24872707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).