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

C17H11BrCl2F3NOS — CID 23642263

IUPAC3-(3-bromo-4-methylsulfanylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCSc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C17H11BrCl2F3NOS/c1-26-15-3-2-9(4-13(15)18)14-8-16(25-24-14,17(21,22)23)10-5-11(19)7-12(20)6-10/h2-7H,8H2,1H3
InChIKeyJOHSCSULADRFGM-UHFFFAOYSA-N
MW485.15 g/mol
LogP7.06
Rot. Bonds3

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

3-(3-bromo-4-methylsulfanylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 23642263) has the molecular formula C17H11BrCl2F3NOS and a molecular weight of 485.15 g/mol. Its IUPAC name is 3-(3-bromo-4-methylsulfanylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name3-(3-bromo-4-methylsulfanylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID23642263
Molecular FormulaC17H11BrCl2F3NOS
Molecular Weight485.15 g/mol
Exact Mass482.91
IUPAC Name3-(3-bromo-4-methylsulfanylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCSc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C17H11BrCl2F3NOS/c1-26-15-3-2-9(4-13(15)18)14-8-16(25-24-14,17(21,22)23)10-5-11(19)7-12(20)6-10/h2-7H,8H2,1H3
InChIKeyJOHSCSULADRFGM-UHFFFAOYSA-N
XLogP7.06
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.15
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methylsulfanylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of 3-(3-bromo-4-methylsulfanylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (CID 23642263) is 3-(3-bromo-4-methylsulfanylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for 3-(3-bromo-4-methylsulfanylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for 3-(3-bromo-4-methylsulfanylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is CSc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methylsulfanylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is JOHSCSULADRFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrCl2F3NOS/c1-26-15-3-2-9(4-13(15)18)14-8-16(25-24-14,17(21,22)23)10-5-11(19)7-12(20)6-10/h2-7H,8H2,1H3.
What are the key properties of 3-(3-bromo-4-methylsulfanylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
3-(3-bromo-4-methylsulfanylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 485.15 g/mol, XLogP of 7.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methylsulfanylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 23642263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).