(2,4-difluorophenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane

C16H10F5N3O2S — CID 153332482

IUPAC(2,4-difluorophenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane
SMILESCS(=O)(=Nc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccc(F)cc1F
InChIInChI=1S/C16H10F5N3O2S/c1-27(25,13-7-4-10(17)8-12(13)18)24-11-5-2-9(3-6-11)14-22-15(26-23-14)16(19,20)21/h2-8H,1H3
InChIKeyIQUAUKUIIYNOSN-UHFFFAOYSA-N
MW403.33 g/mol
LogP4.82
Rot. Bonds3

About (2,4-difluorophenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane

(2,4-difluorophenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane (PubChem CID 153332482) has the molecular formula C16H10F5N3O2S and a molecular weight of 403.33 g/mol. Its IUPAC name is (2,4-difluorophenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane.

Molecular Properties

Compound Name(2,4-difluorophenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane
PubChem CID153332482
Molecular FormulaC16H10F5N3O2S
Molecular Weight403.33 g/mol
Exact Mass403.04
IUPAC Name(2,4-difluorophenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane
SMILESCS(=O)(=Nc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccc(F)cc1F
InChIInChI=1S/C16H10F5N3O2S/c1-27(25,13-7-4-10(17)8-12(13)18)24-11-5-2-9(3-6-11)14-22-15(26-23-14)16(19,20)21/h2-8H,1H3
InChIKeyIQUAUKUIIYNOSN-UHFFFAOYSA-N
XLogP4.82
TPSA68.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-[4-(trifluoromethyl)phenyl]-λ6-sulfane
CID 155279202
(2-fluorophenyl)-methyl-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-oxo-λ6-sulfane
CID 159426525
3-fluoro-N-[methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfanylidene]benzamide
CID 146264395
N-[(2,4-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 139369745
(2-fluoro-4-methoxyphenyl)imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
CID 153332548
imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
CID 139383494
oxo-propan-2-yl-pyridin-2-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane
CID 153332529
(4-chlorophenyl)-methyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane
CID 155269165
methyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-[4-(trifluoromethyl)phenyl]-λ6-sulfane
CID 155279206
(2,6-dichlorophenyl)imino-methyl-[2-methyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridin-3-yl]-oxo-λ6-sulfane
CID 164518424
3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90464045
N-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]methanesulfonamide
CID 147615340

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane?
The IUPAC name of (2,4-difluorophenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane (CID 153332482) is (2,4-difluorophenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane.
What is the SMILES notation for (2,4-difluorophenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane?
The canonical SMILES for (2,4-difluorophenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane is CS(=O)(=Nc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccc(F)cc1F.
What is the InChIKey of (2,4-difluorophenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane?
The InChIKey is IQUAUKUIIYNOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F5N3O2S/c1-27(25,13-7-4-10(17)8-12(13)18)24-11-5-2-9(3-6-11)14-22-15(26-23-14)16(19,20)21/h2-8H,1H3.
What are the key properties of (2,4-difluorophenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane?
(2,4-difluorophenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane has a molecular weight of 403.33 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane is sourced from PubChem (CID 153332482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).