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

C18H11ClN4O6S — CID 135829837

IUPAC1-(4-chlorophenyl)-3-[[5-(2-hydroxy-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione
SMILESO=C1CC(Sc2nnc(-c3cc([N+](=O)[O-])ccc3O)o2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C18H11ClN4O6S/c19-9-1-3-10(4-2-9)22-15(25)8-14(17(22)26)30-18-21-20-16(29-18)12-7-11(23(27)28)5-6-13(12)24/h1-7,14,24H,8H2
InChIKeyQZRZHTCHCFJJKZ-UHFFFAOYSA-N
MW446.83 g/mol
LogP3.43
Rot. Bonds5

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

1-(4-chlorophenyl)-3-[[5-(2-hydroxy-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione (PubChem CID 135829837) has the molecular formula C18H11ClN4O6S and a molecular weight of 446.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[5-(2-hydroxy-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[5-(2-hydroxy-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione
PubChem CID135829837
Molecular FormulaC18H11ClN4O6S
Molecular Weight446.83 g/mol
Exact Mass446.01
IUPAC Name1-(4-chlorophenyl)-3-[[5-(2-hydroxy-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione
SMILESO=C1CC(Sc2nnc(-c3cc([N+](=O)[O-])ccc3O)o2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C18H11ClN4O6S/c19-9-1-3-10(4-2-9)22-15(25)8-14(17(22)26)30-18-21-20-16(29-18)12-7-11(23(27)28)5-6-13(12)24/h1-7,14,24H,8H2
InChIKeyQZRZHTCHCFJJKZ-UHFFFAOYSA-N
XLogP3.43
TPSA139.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.83
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[5-(2-hydroxy-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-chlorophenyl)-3-[[5-(2-hydroxy-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione (CID 135829837) is 1-(4-chlorophenyl)-3-[[5-(2-hydroxy-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[5-(2-hydroxy-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[5-(2-hydroxy-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione is O=C1CC(Sc2nnc(-c3cc([N+](=O)[O-])ccc3O)o2)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[5-(2-hydroxy-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione?
The InChIKey is QZRZHTCHCFJJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN4O6S/c19-9-1-3-10(4-2-9)22-15(25)8-14(17(22)26)30-18-21-20-16(29-18)12-7-11(23(27)28)5-6-13(12)24/h1-7,14,24H,8H2.
What are the key properties of 1-(4-chlorophenyl)-3-[[5-(2-hydroxy-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione?
1-(4-chlorophenyl)-3-[[5-(2-hydroxy-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione has a molecular weight of 446.83 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[5-(2-hydroxy-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 135829837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).