[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium

C17H24N3O4S2+ — CID 9281428

IUPAC[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
SMILESCOCC[NH+](Cn1nc(-c2ccc(C)cc2)oc1=S)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N3O4S2/c1-13-3-5-14(6-4-13)16-18-20(17(25)24-16)12-19(8-9-23-2)15-7-10-26(21,22)11-15/h3-6,15H,7-12H2,1-2H3/p+1/t15-/m1/s1
InChIKeyJHKVEJIQLGIJPG-OAHLLOKOSA-O
MW398.53 g/mol
LogP0.86
Rot. Bonds7

About [(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium

[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium (PubChem CID 9281428) has the molecular formula C17H24N3O4S2+ and a molecular weight of 398.53 g/mol. Its IUPAC name is [(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium.

Molecular Properties

Compound Name[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
PubChem CID9281428
Molecular FormulaC17H24N3O4S2+
Molecular Weight398.53 g/mol
Exact Mass398.12
IUPAC Name[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
SMILESCOCC[NH+](Cn1nc(-c2ccc(C)cc2)oc1=S)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N3O4S2/c1-13-3-5-14(6-4-13)16-18-20(17(25)24-16)12-19(8-9-23-2)15-7-10-26(21,22)11-15/h3-6,15H,7-12H2,1-2H3/p+1/t15-/m1/s1
InChIKeyJHKVEJIQLGIJPG-OAHLLOKOSA-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

[(3S)-1,1-dioxothiolan-3-yl]-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-(2-methoxyethyl)azanium
CID 9281382
[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium
CID 9281438
[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium
CID 9281418
[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium
CID 9243397
[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium
CID 9243390
[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
CID 9242790
(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium
CID 9281335
methyl (2S,4R)-4-hydroxy-1-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]pyrrolidin-1-ium-2-carboxylate
CID 11938124
methyl (2S,4S)-4-hydroxy-1-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]pyrrolidin-1-ium-2-carboxylate
CID 11938126
[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium
CID 9242647
[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]azanium
CID 9281305
[(3R)-1,1-dioxothiolan-3-yl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-(2-methoxyethyl)azanium
CID 9281496

Frequently Asked Questions

What is the IUPAC name of [(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium?
The IUPAC name of [(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium (CID 9281428) is [(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium.
What is the SMILES notation for [(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium?
The canonical SMILES for [(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium is COCC[NH+](Cn1nc(-c2ccc(C)cc2)oc1=S)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium?
The InChIKey is JHKVEJIQLGIJPG-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H23N3O4S2/c1-13-3-5-14(6-4-13)16-18-20(17(25)24-16)12-19(8-9-23-2)15-7-10-26(21,22)11-15/h3-6,15H,7-12H2,1-2H3/p+1/t15-/m1/s1.
What are the key properties of [(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium?
[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium 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 [(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium is sourced from PubChem (CID 9281428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).