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

C17H13F4N3O3S — CID 153332548

IUPAC(2-fluoro-4-methoxyphenyl)imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
SMILESCOc1ccc(N=S(C)(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)c(F)c1
InChIInChI=1S/C17H13F4N3O3S/c1-26-11-5-8-14(13(18)9-11)24-28(2,25)12-6-3-10(4-7-12)15-22-16(27-23-15)17(19,20)21/h3-9H,1-2H3
InChIKeyNBKDVTSIARAYFF-UHFFFAOYSA-N
MW415.37 g/mol
LogP4.69
Rot. Bonds4

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

(2-fluoro-4-methoxyphenyl)imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane (PubChem CID 153332548) has the molecular formula C17H13F4N3O3S and a molecular weight of 415.37 g/mol. Its IUPAC name is (2-fluoro-4-methoxyphenyl)imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane.

Molecular Properties

Compound Name(2-fluoro-4-methoxyphenyl)imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
PubChem CID153332548
Molecular FormulaC17H13F4N3O3S
Molecular Weight415.37 g/mol
Exact Mass415.06
IUPAC Name(2-fluoro-4-methoxyphenyl)imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
SMILESCOc1ccc(N=S(C)(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)c(F)c1
InChIInChI=1S/C17H13F4N3O3S/c1-26-11-5-8-14(13(18)9-11)24-28(2,25)12-6-3-10(4-7-12)15-22-16(27-23-15)17(19,20)21/h3-9H,1-2H3
InChIKeyNBKDVTSIARAYFF-UHFFFAOYSA-N
XLogP4.69
TPSA77.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139370099
imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
CID 139383494
N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 162532736
(4-chlorophenyl)-methyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane
CID 155269165
(2,4-difluorophenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane
CID 153332482
3-fluoro-N-[methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfanylidene]benzamide
CID 146264395
methyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-[4-(trifluoromethyl)phenyl]-λ6-sulfane
CID 155279206
N-(3-methoxyphenyl)sulfonyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139369929
5-(3-fluoro-2,3-dimethylbutan-2-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 15526324
N-(5-methyl-1,2-oxazol-3-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 155962472
2-(4-methoxyphenyl)-1-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone
CID 146461523

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-methoxyphenyl)imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane?
The IUPAC name of (2-fluoro-4-methoxyphenyl)imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane (CID 153332548) is (2-fluoro-4-methoxyphenyl)imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane.
What is the SMILES notation for (2-fluoro-4-methoxyphenyl)imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane?
The canonical SMILES for (2-fluoro-4-methoxyphenyl)imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane is COc1ccc(N=S(C)(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)c(F)c1.
What is the InChIKey of (2-fluoro-4-methoxyphenyl)imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane?
The InChIKey is NBKDVTSIARAYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3O3S/c1-26-11-5-8-14(13(18)9-11)24-28(2,25)12-6-3-10(4-7-12)15-22-16(27-23-15)17(19,20)21/h3-9H,1-2H3.
What are the key properties of (2-fluoro-4-methoxyphenyl)imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane?
(2-fluoro-4-methoxyphenyl)imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane has a molecular weight of 415.37 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-methoxyphenyl)imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane is sourced from PubChem (CID 153332548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).