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

C16H21FN3O4S2+ — CID 9281382

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

[(3S)-1,1-dioxothiolan-3-yl]-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-(2-methoxyethyl)azanium (PubChem CID 9281382) has the molecular formula C16H21FN3O4S2+ and a molecular weight of 402.49 g/mol. Its IUPAC name is [(3S)-1,1-dioxothiolan-3-yl]-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-(2-methoxyethyl)azanium.

Molecular Properties

• Compound Name: [(3S)-1,1-dioxothiolan-3-yl]-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-(2-methoxyethyl)azanium
• PubChem CID: 9281382
• Molecular Formula: C16H21FN3O4S2+
• Molecular Weight: 402.49 g/mol
• Exact Mass: 402.10
• IUPAC Name: [(3S)-1,1-dioxothiolan-3-yl]-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-(2-methoxyethyl)azanium
• SMILES: COCC[NH+](Cn1nc(-c2ccc(F)cc2)oc1=S)[C@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H20FN3O4S2/c1-23-8-7-19(14-6-9-26(21,22)10-14)11-20-16(25)24-15(18-20)12-2-4-13(17)5-3-12/h2-5,14H,6-11H2,1H3/p+1/t14-/m0/s1
• InChIKey: GFFXEKYWEDLISZ-AWEZNQCLSA-O
• XLogP: 0.69
• TPSA: 78.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.49
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-(2-methoxyethyl)azanium?

The IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-(2-methoxyethyl)azanium (CID 9281382) is [(3S)-1,1-dioxothiolan-3-yl]-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-(2-methoxyethyl)azanium.

What is the SMILES notation for [(3S)-1,1-dioxothiolan-3-yl]-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-(2-methoxyethyl)azanium?

The canonical SMILES for [(3S)-1,1-dioxothiolan-3-yl]-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-(2-methoxyethyl)azanium is COCC[NH+](Cn1nc(-c2ccc(F)cc2)oc1=S)[C@H]1CCS(=O)(=O)C1.

What is the InChIKey of [(3S)-1,1-dioxothiolan-3-yl]-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-(2-methoxyethyl)azanium?

The InChIKey is GFFXEKYWEDLISZ-AWEZNQCLSA-O. The full InChI is InChI=1S/C16H20FN3O4S2/c1-23-8-7-19(14-6-9-26(21,22)10-14)11-20-16(25)24-15(18-20)12-2-4-13(17)5-3-12/h2-5,14H,6-11H2,1H3/p+1/t14-/m0/s1.

What are the key properties of [(3S)-1,1-dioxothiolan-3-yl]-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-(2-methoxyethyl)azanium?

[(3S)-1,1-dioxothiolan-3-yl]-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-(2-methoxyethyl)azanium has a molecular weight of 402.49 g/mol, XLogP of 0.69, 7 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]-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-(2-methoxyethyl)azanium is sourced from PubChem (CID 9281382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).