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

C18H13F6N3O2S — CID 155279206

IUPACmethyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-[4-(trifluoromethyl)phenyl]-λ6-sulfane
SMILESCS(=O)(=NCc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F6N3O2S/c1-30(28,14-8-6-13(7-9-14)17(19,20)21)25-10-11-2-4-12(5-3-11)15-26-16(29-27-15)18(22,23)24/h2-9H,10H2,1H3
InChIKeyRMQCQSCKYLFOCY-UHFFFAOYSA-N
MW449.38 g/mol
LogP5.43
Rot. Bonds4

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

methyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-[4-(trifluoromethyl)phenyl]-λ6-sulfane (PubChem CID 155279206) has the molecular formula C18H13F6N3O2S and a molecular weight of 449.38 g/mol. Its IUPAC name is methyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-[4-(trifluoromethyl)phenyl]-λ6-sulfane.

Molecular Properties

Compound Namemethyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-[4-(trifluoromethyl)phenyl]-λ6-sulfane
PubChem CID155279206
Molecular FormulaC18H13F6N3O2S
Molecular Weight449.38 g/mol
Exact Mass449.06
IUPAC Namemethyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-[4-(trifluoromethyl)phenyl]-λ6-sulfane
SMILESCS(=O)(=NCc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F6N3O2S/c1-30(28,14-8-6-13(7-9-14)17(19,20)21)25-10-11-2-4-12(5-3-11)15-26-16(29-27-15)18(22,23)24/h2-9H,10H2,1H3
InChIKeyRMQCQSCKYLFOCY-UHFFFAOYSA-N
XLogP5.43
TPSA68.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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]imino-[4-(trifluoromethyl)phenyl]-λ6-sulfane
CID 155279202
methyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane
CID 153332475
(4-chlorophenyl)methylimino-methyl-[2-methyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridin-3-yl]-oxo-λ6-sulfane
CID 164518461
imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
CID 139383494
[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino-methyl-oxo-phenyl-λ6-sulfane
CID 155759722
N-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]methanesulfonamide
CID 147615340
3-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 135370222
3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione
CID 137412256
3-fluoro-N-[methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfanylidene]benzamide
CID 146264395
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanimine
CID 160536624
(2-fluoro-4-methoxyphenyl)imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
CID 153332548

Frequently Asked Questions

What is the IUPAC name of methyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-[4-(trifluoromethyl)phenyl]-λ6-sulfane?
The IUPAC name of methyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-[4-(trifluoromethyl)phenyl]-λ6-sulfane (CID 155279206) is methyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-[4-(trifluoromethyl)phenyl]-λ6-sulfane.
What is the SMILES notation for methyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-[4-(trifluoromethyl)phenyl]-λ6-sulfane?
The canonical SMILES for methyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-[4-(trifluoromethyl)phenyl]-λ6-sulfane is CS(=O)(=NCc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-[4-(trifluoromethyl)phenyl]-λ6-sulfane?
The InChIKey is RMQCQSCKYLFOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6N3O2S/c1-30(28,14-8-6-13(7-9-14)17(19,20)21)25-10-11-2-4-12(5-3-11)15-26-16(29-27-15)18(22,23)24/h2-9H,10H2,1H3.
What are the key properties of methyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-[4-(trifluoromethyl)phenyl]-λ6-sulfane?
methyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-[4-(trifluoromethyl)phenyl]-λ6-sulfane has a molecular weight of 449.38 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-[4-(trifluoromethyl)phenyl]-λ6-sulfane is sourced from PubChem (CID 155279206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).