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

C15H9BrCl2F3NOS — CID 123556138

IUPAC3-(5-bromo-4-methylthiophen-2-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
SMILESCc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)sc1Br
InChIInChI=1S/C15H9BrCl2F3NOS/c1-7-2-12(24-13(7)16)11-6-14(23-22-11,15(19,20)21)8-3-9(17)5-10(18)4-8/h2-6,22H,1H3
InChIKeyYJVKDHUTDTYYFL-UHFFFAOYSA-N
MW459.11 g/mol
LogP6.46
Rot. Bonds2

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

3-(5-bromo-4-methylthiophen-2-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole (PubChem CID 123556138) has the molecular formula C15H9BrCl2F3NOS and a molecular weight of 459.11 g/mol. Its IUPAC name is 3-(5-bromo-4-methylthiophen-2-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole.

Molecular Properties

Compound Name3-(5-bromo-4-methylthiophen-2-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
PubChem CID123556138
Molecular FormulaC15H9BrCl2F3NOS
Molecular Weight459.11 g/mol
Exact Mass456.89
IUPAC Name3-(5-bromo-4-methylthiophen-2-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
SMILESCc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)sc1Br
InChIInChI=1S/C15H9BrCl2F3NOS/c1-7-2-12(24-13(7)16)11-6-14(23-22-11,15(19,20)21)8-3-9(17)5-10(18)4-8/h2-6,22H,1H3
InChIKeyYJVKDHUTDTYYFL-UHFFFAOYSA-N
XLogP6.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.11
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-methylthiophen-2-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole?
The IUPAC name of 3-(5-bromo-4-methylthiophen-2-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole (CID 123556138) is 3-(5-bromo-4-methylthiophen-2-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole.
What is the SMILES notation for 3-(5-bromo-4-methylthiophen-2-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole?
The canonical SMILES for 3-(5-bromo-4-methylthiophen-2-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole is Cc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)sc1Br.
What is the InChIKey of 3-(5-bromo-4-methylthiophen-2-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole?
The InChIKey is YJVKDHUTDTYYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrCl2F3NOS/c1-7-2-12(24-13(7)16)11-6-14(23-22-11,15(19,20)21)8-3-9(17)5-10(18)4-8/h2-6,22H,1H3.
What are the key properties of 3-(5-bromo-4-methylthiophen-2-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole?
3-(5-bromo-4-methylthiophen-2-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole has a molecular weight of 459.11 g/mol, XLogP of 6.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-methylthiophen-2-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole is sourced from PubChem (CID 123556138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).