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

C18H13N5O5S — CID 18870787

IUPAC3-[[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
SMILESNc1ccccc1-c1nnc(SC2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)o1
InChIInChI=1S/C18H13N5O5S/c19-13-4-2-1-3-12(13)16-20-21-18(28-16)29-14-9-15(24)22(17(14)25)10-5-7-11(8-6-10)23(26)27/h1-8,14H,9,19H2
InChIKeyOWSIBSLQIBEMLI-UHFFFAOYSA-N
MW411.40 g/mol
LogP2.65
Rot. Bonds5

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

3-[[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione (PubChem CID 18870787) has the molecular formula C18H13N5O5S and a molecular weight of 411.40 g/mol. Its IUPAC name is 3-[[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
PubChem CID18870787
Molecular FormulaC18H13N5O5S
Molecular Weight411.40 g/mol
Exact Mass411.06
IUPAC Name3-[[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
SMILESNc1ccccc1-c1nnc(SC2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)o1
InChIInChI=1S/C18H13N5O5S/c19-13-4-2-1-3-12(13)16-20-21-18(28-16)29-14-9-15(24)22(17(14)25)10-5-7-11(8-6-10)23(26)27/h1-8,14H,9,19H2
InChIKeyOWSIBSLQIBEMLI-UHFFFAOYSA-N
XLogP2.65
TPSA145.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione (CID 18870787) is 3-[[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione is Nc1ccccc1-c1nnc(SC2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)o1.
What is the InChIKey of 3-[[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The InChIKey is OWSIBSLQIBEMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O5S/c19-13-4-2-1-3-12(13)16-20-21-18(28-16)29-14-9-15(24)22(17(14)25)10-5-7-11(8-6-10)23(26)27/h1-8,14H,9,19H2.
What are the key properties of 3-[[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
3-[[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione has a molecular weight of 411.40 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 18870787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).