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

C14H14F3N3O2S — CID 153332475

IUPACmethyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane
SMILESC=CCS(C)(=O)=NCc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H14F3N3O2S/c1-3-8-23(2,21)18-9-10-4-6-11(7-5-10)12-19-13(22-20-12)14(15,16)17/h3-7H,1,8-9H2,2H3
InChIKeyUTJYIUXYVSISPY-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.54
Rot. Bonds5

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

methyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane (PubChem CID 153332475) has the molecular formula C14H14F3N3O2S and a molecular weight of 345.35 g/mol. Its IUPAC name is methyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane.

Molecular Properties

Compound Namemethyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane
PubChem CID153332475
Molecular FormulaC14H14F3N3O2S
Molecular Weight345.35 g/mol
Exact Mass345.08
IUPAC Namemethyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane
SMILESC=CCS(C)(=O)=NCc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H14F3N3O2S/c1-3-8-23(2,21)18-9-10-4-6-11(7-5-10)12-19-13(22-20-12)14(15,16)17/h3-7H,1,8-9H2,2H3
InChIKeyUTJYIUXYVSISPY-UHFFFAOYSA-N
XLogP3.54
TPSA68.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
(4-chlorophenyl)-methyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane
CID 155269165
N-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]methanesulfonamide
CID 147615340
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanimine
CID 160536624
imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
CID 139383494
(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
N-prop-2-enyl-N-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propyl]formamide
CID 175955635
N-[(4-bromophenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139370000
1-prop-2-enyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 135326353
N-(2-methoxyethyl-methyl-oxo-λ6-sulfanylidene)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 155269148
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676
(4-methoxyphenyl)methyl-methyl-oxo-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridin-2-yl]methylimino]-λ6-sulfane
CID 164518409

Frequently Asked Questions

What is the IUPAC name of methyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane?
The IUPAC name of methyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane (CID 153332475) is methyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane.
What is the SMILES notation for methyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane?
The canonical SMILES for methyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane is C=CCS(C)(=O)=NCc1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of methyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane?
The InChIKey is UTJYIUXYVSISPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2S/c1-3-8-23(2,21)18-9-10-4-6-11(7-5-10)12-19-13(22-20-12)14(15,16)17/h3-7H,1,8-9H2,2H3.
What are the key properties of methyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane?
methyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane has a molecular weight of 345.35 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane is sourced from PubChem (CID 153332475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).