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

C18H14Cl2F3NOS — CID 24872708

IUPAC5-(3,5-dichlorophenyl)-3-(4-ethylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCCSc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C18H14Cl2F3NOS/c1-2-26-15-5-3-11(4-6-15)16-10-17(25-24-16,18(21,22)23)12-7-13(19)9-14(20)8-12/h3-9H,2,10H2,1H3
InChIKeyMGCMTQJBWXESMS-UHFFFAOYSA-N
MW420.28 g/mol
LogP6.69
Rot. Bonds4

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

5-(3,5-dichlorophenyl)-3-(4-ethylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 24872708) has the molecular formula C18H14Cl2F3NOS and a molecular weight of 420.28 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-3-(4-ethylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-3-(4-ethylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID24872708
Molecular FormulaC18H14Cl2F3NOS
Molecular Weight420.28 g/mol
Exact Mass419.01
IUPAC Name5-(3,5-dichlorophenyl)-3-(4-ethylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCCSc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C18H14Cl2F3NOS/c1-2-26-15-5-3-11(4-6-15)16-10-17(25-24-16,18(21,22)23)12-7-13(19)9-14(20)8-12/h3-9H,2,10H2,1H3
InChIKeyMGCMTQJBWXESMS-UHFFFAOYSA-N
XLogP6.69
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.28
LogP ≤ 56.69
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-ethylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of 5-(3,5-dichlorophenyl)-3-(4-ethylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (CID 24872708) is 5-(3,5-dichlorophenyl)-3-(4-ethylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for 5-(3,5-dichlorophenyl)-3-(4-ethylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for 5-(3,5-dichlorophenyl)-3-(4-ethylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is CCSc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 5-(3,5-dichlorophenyl)-3-(4-ethylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is MGCMTQJBWXESMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3NOS/c1-2-26-15-5-3-11(4-6-15)16-10-17(25-24-16,18(21,22)23)12-7-13(19)9-14(20)8-12/h3-9H,2,10H2,1H3.
What are the key properties of 5-(3,5-dichlorophenyl)-3-(4-ethylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
5-(3,5-dichlorophenyl)-3-(4-ethylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 420.28 g/mol, XLogP of 6.69, 4 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-ethylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 24872708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).