2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide

C10H10N3O3S+ — CID 53291728

IUPAC2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide
SMILESNC(=O)CSc1c(=O)o[nH][n+]1-c1ccccc1
InChIInChI=1S/C10H9N3O3S/c11-8(14)6-17-9-10(15)16-12-13(9)7-4-2-1-3-5-7/h1-5H,6H2,(H2-,11,12,14,15)/p+1
InChIKeyXWXLWLOMMKZFCI-UHFFFAOYSA-O
MW252.28 g/mol
LogP-0.18
Rot. Bonds4

About 2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide

2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide (PubChem CID 53291728) has the molecular formula C10H10N3O3S+ and a molecular weight of 252.28 g/mol. Its IUPAC name is 2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide
PubChem CID53291728
Molecular FormulaC10H10N3O3S+
Molecular Weight252.28 g/mol
Exact Mass252.04
IUPAC Name2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide
SMILESNC(=O)CSc1c(=O)o[nH][n+]1-c1ccccc1
InChIInChI=1S/C10H9N3O3S/c11-8(14)6-17-9-10(15)16-12-13(9)7-4-2-1-3-5-7/h1-5H,6H2,(H2-,11,12,14,15)/p+1
InChIKeyXWXLWLOMMKZFCI-UHFFFAOYSA-O
XLogP-0.18
TPSA92.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide?
The IUPAC name of 2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide (CID 53291728) is 2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide?
The canonical SMILES for 2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide is NC(=O)CSc1c(=O)o[nH][n+]1-c1ccccc1.
What is the InChIKey of 2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide?
The InChIKey is XWXLWLOMMKZFCI-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H9N3O3S/c11-8(14)6-17-9-10(15)16-12-13(9)7-4-2-1-3-5-7/h1-5H,6H2,(H2-,11,12,14,15)/p+1.
What are the key properties of 2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide?
2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide has a molecular weight of 252.28 g/mol, XLogP of -0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 53291728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).