3-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione

C18H12N4O5S — CID 18870768

IUPAC3-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione
SMILESO=C1CC(Sc2nnc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N1c1ccccc1
InChIInChI=1S/C18H12N4O5S/c23-15-10-14(17(24)21(15)12-6-2-1-3-7-12)28-18-20-19-16(27-18)11-5-4-8-13(9-11)22(25)26/h1-9,14H,10H2
InChIKeyADVONCBSJYHZKS-UHFFFAOYSA-N
MW396.38 g/mol
LogP3.07
Rot. Bonds5

About 3-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione

3-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione (PubChem CID 18870768) has the molecular formula C18H12N4O5S and a molecular weight of 396.38 g/mol. Its IUPAC name is 3-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione
PubChem CID18870768
Molecular FormulaC18H12N4O5S
Molecular Weight396.38 g/mol
Exact Mass396.05
IUPAC Name3-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione
SMILESO=C1CC(Sc2nnc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N1c1ccccc1
InChIInChI=1S/C18H12N4O5S/c23-15-10-14(17(24)21(15)12-6-2-1-3-7-12)28-18-20-19-16(27-18)11-5-4-8-13(9-11)22(25)26/h1-9,14H,10H2
InChIKeyADVONCBSJYHZKS-UHFFFAOYSA-N
XLogP3.07
TPSA119.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione 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 3-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of 3-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione (CID 18870768) is 3-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione is O=C1CC(Sc2nnc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N1c1ccccc1.
What is the InChIKey of 3-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione?
The InChIKey is ADVONCBSJYHZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O5S/c23-15-10-14(17(24)21(15)12-6-2-1-3-7-12)28-18-20-19-16(27-18)11-5-4-8-13(9-11)22(25)26/h1-9,14H,10H2.
What are the key properties of 3-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione?
3-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione has a molecular weight of 396.38 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 18870768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).