[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium

C17H24N3O4S2+ — CID 9239363

IUPAC[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)Cn2nc(C[C@H]3CCS(=O)(=O)C3)oc2=S)cc1
InChIInChI=1S/C17H23N3O4S2/c1-19(10-13-3-5-15(23-2)6-4-13)12-20-17(25)24-16(18-20)9-14-7-8-26(21,22)11-14/h3-6,14H,7-12H2,1-2H3/p+1/t14-/m1/s1
InChIKeySBQUNRQWVYCGPC-CQSZACIVSA-O
MW398.53 g/mol
LogP0.86
Rot. Bonds7

About [5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium

[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium (PubChem CID 9239363) has the molecular formula C17H24N3O4S2+ and a molecular weight of 398.53 g/mol. Its IUPAC name is [5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium
PubChem CID9239363
Molecular FormulaC17H24N3O4S2+
Molecular Weight398.53 g/mol
Exact Mass398.12
IUPAC Name[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)Cn2nc(C[C@H]3CCS(=O)(=O)C3)oc2=S)cc1
InChIInChI=1S/C17H23N3O4S2/c1-19(10-13-3-5-15(23-2)6-4-13)12-20-17(25)24-16(18-20)9-14-7-8-26(21,22)11-14/h3-6,14H,7-12H2,1-2H3/p+1/t14-/m1/s1
InChIKeySBQUNRQWVYCGPC-CQSZACIVSA-O
XLogP0.86
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium
CID 9239553
cyclopropyl-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-fluorophenyl)methyl]azanium
CID 9285935
5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9193597
[5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
CID 9241572
3-[[benzyl(ethyl)amino]methyl]-5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 9193898
5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9236108
(5-chlorothiophen-2-yl)methyl-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
CID 9171935
(3S)-3-[[5-(2-methoxyethyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 97435553
benzyl-[[3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-ethylazanium
CID 9193921
2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-4-yl]ethanol
CID 115082298
[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
CID 9281428
(3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 2449451

Frequently Asked Questions

What is the IUPAC name of [5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of [5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium (CID 9239363) is [5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium is COc1ccc(C[NH+](C)Cn2nc(C[C@H]3CCS(=O)(=O)C3)oc2=S)cc1.
What is the InChIKey of [5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium?
The InChIKey is SBQUNRQWVYCGPC-CQSZACIVSA-O. The full InChI is InChI=1S/C17H23N3O4S2/c1-19(10-13-3-5-15(23-2)6-4-13)12-20-17(25)24-16(18-20)9-14-7-8-26(21,22)11-14/h3-6,14H,7-12H2,1-2H3/p+1/t14-/m1/s1.
What are the key properties of [5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium?
[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium has a molecular weight of 398.53 g/mol, XLogP of 0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 9239363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).