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

C24H18Cl2F3NOS — CID 66777044

IUPAC3-(4-benzylsulfanyl-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1SCc1ccccc1
InChIInChI=1S/C24H18Cl2F3NOS/c1-15-9-17(7-8-22(15)32-14-16-5-3-2-4-6-16)21-13-23(31-30-21,24(27,28)29)18-10-19(25)12-20(26)11-18/h2-12H,13-14H2,1H3
InChIKeyBLYRKTOEKZYOFH-UHFFFAOYSA-N
MW496.38 g/mol
LogP8.18
Rot. Bonds5

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

3-(4-benzylsulfanyl-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 66777044) has the molecular formula C24H18Cl2F3NOS and a molecular weight of 496.38 g/mol. Its IUPAC name is 3-(4-benzylsulfanyl-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name3-(4-benzylsulfanyl-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID66777044
Molecular FormulaC24H18Cl2F3NOS
Molecular Weight496.38 g/mol
Exact Mass495.04
IUPAC Name3-(4-benzylsulfanyl-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1SCc1ccccc1
InChIInChI=1S/C24H18Cl2F3NOS/c1-15-9-17(7-8-22(15)32-14-16-5-3-2-4-6-16)21-13-23(31-30-21,24(27,28)29)18-10-19(25)12-20(26)11-18/h2-12H,13-14H2,1H3
InChIKeyBLYRKTOEKZYOFH-UHFFFAOYSA-N
XLogP8.18
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.38
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylsulfanyl-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of 3-(4-benzylsulfanyl-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (CID 66777044) is 3-(4-benzylsulfanyl-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for 3-(4-benzylsulfanyl-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for 3-(4-benzylsulfanyl-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1SCc1ccccc1.
What is the InChIKey of 3-(4-benzylsulfanyl-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is BLYRKTOEKZYOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F3NOS/c1-15-9-17(7-8-22(15)32-14-16-5-3-2-4-6-16)21-13-23(31-30-21,24(27,28)29)18-10-19(25)12-20(26)11-18/h2-12H,13-14H2,1H3.
What are the key properties of 3-(4-benzylsulfanyl-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
3-(4-benzylsulfanyl-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 496.38 g/mol, XLogP of 8.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylsulfanyl-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 66777044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).