3-methyl-4-[1-oxo-1-[2-(trifluoromethoxy)anilino]butan-2-yl]sulfanyloxadiazol-3-ium-5-olate

C14H14F3N3O4S — CID 53292989

IUPAC3-methyl-4-[1-oxo-1-[2-(trifluoromethoxy)anilino]butan-2-yl]sulfanyloxadiazol-3-ium-5-olate
SMILESCCC(Sc1c([O-])on[n+]1C)C(=O)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C14H14F3N3O4S/c1-3-10(25-12-13(22)24-19-20(12)2)11(21)18-8-6-4-5-7-9(8)23-14(15,16)17/h4-7,10H,3H2,1-2H3,(H-,18,19,21,22)
InChIKeyVPMOVGZMXRKZFW-UHFFFAOYSA-N
MW377.34 g/mol
LogP1.98
Rot. Bonds6

About 3-methyl-4-[1-oxo-1-[2-(trifluoromethoxy)anilino]butan-2-yl]sulfanyloxadiazol-3-ium-5-olate

3-methyl-4-[1-oxo-1-[2-(trifluoromethoxy)anilino]butan-2-yl]sulfanyloxadiazol-3-ium-5-olate (PubChem CID 53292989) has the molecular formula C14H14F3N3O4S and a molecular weight of 377.34 g/mol. Its IUPAC name is 3-methyl-4-[1-oxo-1-[2-(trifluoromethoxy)anilino]butan-2-yl]sulfanyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-methyl-4-[1-oxo-1-[2-(trifluoromethoxy)anilino]butan-2-yl]sulfanyloxadiazol-3-ium-5-olate
PubChem CID53292989
Molecular FormulaC14H14F3N3O4S
Molecular Weight377.34 g/mol
Exact Mass377.07
IUPAC Name3-methyl-4-[1-oxo-1-[2-(trifluoromethoxy)anilino]butan-2-yl]sulfanyloxadiazol-3-ium-5-olate
SMILESCCC(Sc1c([O-])on[n+]1C)C(=O)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C14H14F3N3O4S/c1-3-10(25-12-13(22)24-19-20(12)2)11(21)18-8-6-4-5-7-9(8)23-14(15,16)17/h4-7,10H,3H2,1-2H3,(H-,18,19,21,22)
InChIKeyVPMOVGZMXRKZFW-UHFFFAOYSA-N
XLogP1.98
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53293289
4-[1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293315
4-[1-(2,3-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293337
4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293141
4-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293245
2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[2-(trifluoromethoxy)phenyl]butanamide
CID 53292992
4-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293327
3-methyl-4-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53293097
4-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53293125
(2S)-2-amino-N-[2-(trifluoromethoxy)phenyl]butanamide;hydrochloride
CID 119275178
4-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292533
2-phenoxy-N-[2-(trifluoromethoxy)phenyl]butanamide
CID 42922033

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[1-oxo-1-[2-(trifluoromethoxy)anilino]butan-2-yl]sulfanyloxadiazol-3-ium-5-olate?
The IUPAC name of 3-methyl-4-[1-oxo-1-[2-(trifluoromethoxy)anilino]butan-2-yl]sulfanyloxadiazol-3-ium-5-olate (CID 53292989) is 3-methyl-4-[1-oxo-1-[2-(trifluoromethoxy)anilino]butan-2-yl]sulfanyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-methyl-4-[1-oxo-1-[2-(trifluoromethoxy)anilino]butan-2-yl]sulfanyloxadiazol-3-ium-5-olate?
The canonical SMILES for 3-methyl-4-[1-oxo-1-[2-(trifluoromethoxy)anilino]butan-2-yl]sulfanyloxadiazol-3-ium-5-olate is CCC(Sc1c([O-])on[n+]1C)C(=O)Nc1ccccc1OC(F)(F)F.
What is the InChIKey of 3-methyl-4-[1-oxo-1-[2-(trifluoromethoxy)anilino]butan-2-yl]sulfanyloxadiazol-3-ium-5-olate?
The InChIKey is VPMOVGZMXRKZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O4S/c1-3-10(25-12-13(22)24-19-20(12)2)11(21)18-8-6-4-5-7-9(8)23-14(15,16)17/h4-7,10H,3H2,1-2H3,(H-,18,19,21,22).
What are the key properties of 3-methyl-4-[1-oxo-1-[2-(trifluoromethoxy)anilino]butan-2-yl]sulfanyloxadiazol-3-ium-5-olate?
3-methyl-4-[1-oxo-1-[2-(trifluoromethoxy)anilino]butan-2-yl]sulfanyloxadiazol-3-ium-5-olate has a molecular weight of 377.34 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[1-oxo-1-[2-(trifluoromethoxy)anilino]butan-2-yl]sulfanyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53292989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).