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

C16H22N3O4S2+ — CID 9239553

IUPAC[5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)Cn2nc([C@H]3CCS(=O)(=O)C3)oc2=S)cc1
InChIInChI=1S/C16H21N3O4S2/c1-18(9-12-3-5-14(22-2)6-4-12)11-19-16(24)23-15(17-19)13-7-8-25(20,21)10-13/h3-6,13H,7-11H2,1-2H3/p+1/t13-/m0/s1
InChIKeyMTRLUHWZBRQHTP-ZDUSSCGKSA-O
MW384.50 g/mol
LogP0.79
Rot. Bonds6

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

[5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium (PubChem CID 9239553) has the molecular formula C16H22N3O4S2+ and a molecular weight of 384.50 g/mol. Its IUPAC name is [5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium
PubChem CID9239553
Molecular FormulaC16H22N3O4S2+
Molecular Weight384.50 g/mol
Exact Mass384.10
IUPAC Name[5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)Cn2nc([C@H]3CCS(=O)(=O)C3)oc2=S)cc1
InChIInChI=1S/C16H21N3O4S2/c1-18(9-12-3-5-14(22-2)6-4-12)11-19-16(24)23-15(17-19)13-7-8-25(20,21)10-13/h3-6,13H,7-11H2,1-2H3/p+1/t13-/m0/s1
InChIKeyMTRLUHWZBRQHTP-ZDUSSCGKSA-O
XLogP0.79
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
CID 9241572
[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium
CID 9239363
5-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 31381778
3-[[benzyl(ethyl)amino]methyl]-5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
CID 9231963
3-[(4-benzylpiperidin-1-yl)methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
CID 9193466
(4-methoxyphenyl)methyl-[[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
CID 7911362
3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
CID 9244116
[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
CID 9281428
(5-chlorothiophen-2-yl)methyl-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
CID 9171935
(3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 2449451
[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
CID 9242790
[(3S)-1,1-dioxothiolan-3-yl]-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-(2-methoxyethyl)azanium
CID 9281382

Frequently Asked Questions

What is the IUPAC name of [5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of [5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium (CID 9239553) is [5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium is COc1ccc(C[NH+](C)Cn2nc([C@H]3CCS(=O)(=O)C3)oc2=S)cc1.
What is the InChIKey of [5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium?
The InChIKey is MTRLUHWZBRQHTP-ZDUSSCGKSA-O. The full InChI is InChI=1S/C16H21N3O4S2/c1-18(9-12-3-5-14(22-2)6-4-12)11-19-16(24)23-15(17-19)13-7-8-25(20,21)10-13/h3-6,13H,7-11H2,1-2H3/p+1/t13-/m0/s1.
What are the key properties of [5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium?
[5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium has a molecular weight of 384.50 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 9239553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).