[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium

C13H18N3O4S2+ — CID 9242790

IUPAC[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
SMILESCC[NH+](Cn1nc(-c2ccco2)oc1=S)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H17N3O4S2/c1-2-15(10-5-7-22(17,18)8-10)9-16-13(21)20-12(14-16)11-4-3-6-19-11/h3-4,6,10H,2,5,7-9H2,1H3/p+1/t10-/m0/s1
InChIKeyYOSKVMWTGLFKLM-JTQLQIEISA-O
MW344.44 g/mol
LogP0.51
Rot. Bonds5

About [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium

[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium (PubChem CID 9242790) has the molecular formula C13H18N3O4S2+ and a molecular weight of 344.44 g/mol. Its IUPAC name is [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium.

Molecular Properties

Compound Name[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
PubChem CID9242790
Molecular FormulaC13H18N3O4S2+
Molecular Weight344.44 g/mol
Exact Mass344.07
IUPAC Name[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
SMILESCC[NH+](Cn1nc(-c2ccco2)oc1=S)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H17N3O4S2/c1-2-15(10-5-7-22(17,18)8-10)9-16-13(21)20-12(14-16)11-4-3-6-19-11/h3-4,6,10H,2,5,7-9H2,1H3/p+1/t10-/m0/s1
InChIKeyYOSKVMWTGLFKLM-JTQLQIEISA-O
XLogP0.51
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium?
The IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium (CID 9242790) is [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium.
What is the SMILES notation for [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium?
The canonical SMILES for [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium is CC[NH+](Cn1nc(-c2ccco2)oc1=S)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium?
The InChIKey is YOSKVMWTGLFKLM-JTQLQIEISA-O. The full InChI is InChI=1S/C13H17N3O4S2/c1-2-15(10-5-7-22(17,18)8-10)9-16-13(21)20-12(14-16)11-4-3-6-19-11/h3-4,6,10H,2,5,7-9H2,1H3/p+1/t10-/m0/s1.
What are the key properties of [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium?
[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium has a molecular weight of 344.44 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium is sourced from PubChem (CID 9242790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).