[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate

C17H15N3O4S — CID 35533186

IUPAC[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
SMILESCc1ccc(-c2noc(COC(=O)CSc3cccc[n+]3[O-])n2)cc1
InChIInChI=1S/C17H15N3O4S/c1-12-5-7-13(8-6-12)17-18-14(24-19-17)10-23-16(21)11-25-15-4-2-3-9-20(15)22/h2-9H,10-11H2,1H3
InChIKeyWDUSQECPUGDJNX-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.51
Rot. Bonds6

About [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate

[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate (PubChem CID 35533186) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
PubChem CID35533186
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
SMILESCc1ccc(-c2noc(COC(=O)CSc3cccc[n+]3[O-])n2)cc1
InChIInChI=1S/C17H15N3O4S/c1-12-5-7-13(8-6-12)17-18-14(24-19-17)10-23-16(21)11-25-15-4-2-3-9-20(15)22/h2-9H,10-11H2,1H3
InChIKeyWDUSQECPUGDJNX-UHFFFAOYSA-N
XLogP2.51
TPSA92.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 1-oxidopyridin-1-ium-2-carboxylate
CID 7803294
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-methoxyphenyl)sulfanylacetate
CID 8551423
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-methoxyphenyl)sulfanylacetate
CID 8925308
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate
CID 16540219
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-pyridin-4-ylsulfanylacetate
CID 46856730
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 46788877
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate
CID 34740429
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 16529596
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate
CID 40745448
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzamide
CID 20896118
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-3-phenylbutanoate
CID 8522651
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methylphenyl)acetate
CID 46517032

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
The IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate (CID 35533186) is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate.
What is the SMILES notation for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
The canonical SMILES for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate is Cc1ccc(-c2noc(COC(=O)CSc3cccc[n+]3[O-])n2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
The InChIKey is WDUSQECPUGDJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-12-5-7-13(8-6-12)17-18-14(24-19-17)10-23-16(21)11-25-15-4-2-3-9-20(15)22/h2-9H,10-11H2,1H3.
What are the key properties of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate has a molecular weight of 357.39 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate is sourced from PubChem (CID 35533186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).