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

C17H11F6N3O2S — CID 155279202

IUPACmethyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-[4-(trifluoromethyl)phenyl]-λ6-sulfane
SMILESCS(=O)(=Nc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H11F6N3O2S/c1-29(27,13-8-4-11(5-9-13)16(18,19)20)26-12-6-2-10(3-7-12)14-24-15(28-25-14)17(21,22)23/h2-9H,1H3
InChIKeyYMLWWUOIVQCEHA-UHFFFAOYSA-N
MW435.35 g/mol
LogP5.56
Rot. Bonds3

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

methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-[4-(trifluoromethyl)phenyl]-λ6-sulfane (PubChem CID 155279202) has the molecular formula C17H11F6N3O2S and a molecular weight of 435.35 g/mol. Its IUPAC name is methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-[4-(trifluoromethyl)phenyl]-λ6-sulfane.

Molecular Properties

Compound Namemethyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-[4-(trifluoromethyl)phenyl]-λ6-sulfane
PubChem CID155279202
Molecular FormulaC17H11F6N3O2S
Molecular Weight435.35 g/mol
Exact Mass435.05
IUPAC Namemethyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-[4-(trifluoromethyl)phenyl]-λ6-sulfane
SMILESCS(=O)(=Nc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H11F6N3O2S/c1-29(27,13-8-4-11(5-9-13)16(18,19)20)26-12-6-2-10(3-7-12)14-24-15(28-25-14)17(21,22)23/h2-9H,1H3
InChIKeyYMLWWUOIVQCEHA-UHFFFAOYSA-N
XLogP5.56
TPSA68.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.35
LogP ≤ 55.56
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]methylimino]-[4-(trifluoromethyl)phenyl]-λ6-sulfane
CID 155279206
(2,4-difluorophenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane
CID 153332482
imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
CID 139383494
(2-fluoro-4-methoxyphenyl)imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
CID 153332548
(4-chlorophenyl)-methyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane
CID 155269165
3-fluoro-N-[methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfanylidene]benzamide
CID 146264395
3-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 135370222
methyl-oxo-phenyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane
CID 153332435
oxo-propan-2-yl-pyridin-2-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane
CID 153332529
N-(methyl-oxo-pyridin-4-yl-λ6-sulfanylidene)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine-2-carboxamide
CID 139369973
N-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]methanesulfonamide
CID 147615340
N-(5-methyl-1,2-oxazol-3-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 155962472

Frequently Asked Questions

What is the IUPAC name of methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-[4-(trifluoromethyl)phenyl]-λ6-sulfane?
The IUPAC name of methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-[4-(trifluoromethyl)phenyl]-λ6-sulfane (CID 155279202) is methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-[4-(trifluoromethyl)phenyl]-λ6-sulfane.
What is the SMILES notation for methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-[4-(trifluoromethyl)phenyl]-λ6-sulfane?
The canonical SMILES for methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-[4-(trifluoromethyl)phenyl]-λ6-sulfane is CS(=O)(=Nc1ccc(-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]imino-[4-(trifluoromethyl)phenyl]-λ6-sulfane?
The InChIKey is YMLWWUOIVQCEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6N3O2S/c1-29(27,13-8-4-11(5-9-13)16(18,19)20)26-12-6-2-10(3-7-12)14-24-15(28-25-14)17(21,22)23/h2-9H,1H3.
What are the key properties of methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-[4-(trifluoromethyl)phenyl]-λ6-sulfane?
methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-[4-(trifluoromethyl)phenyl]-λ6-sulfane has a molecular weight of 435.35 g/mol, XLogP of 5.56, 3 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]imino-[4-(trifluoromethyl)phenyl]-λ6-sulfane is sourced from PubChem (CID 155279202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).