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

C18H12BrN3O4S — CID 5124087

IUPAC1-(4-bromophenyl)-3-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione
SMILESO=C1CC(Sc2nnc(-c3ccccc3O)o2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C18H12BrN3O4S/c19-10-5-7-11(8-6-10)22-15(24)9-14(17(22)25)27-18-21-20-16(26-18)12-3-1-2-4-13(12)23/h1-8,14,23H,9H2
InChIKeyRRTRYLVVJXCDTO-UHFFFAOYSA-N
MW446.28 g/mol
LogP3.63
Rot. Bonds4

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

1-(4-bromophenyl)-3-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione (PubChem CID 5124087) has the molecular formula C18H12BrN3O4S and a molecular weight of 446.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione
PubChem CID5124087
Molecular FormulaC18H12BrN3O4S
Molecular Weight446.28 g/mol
Exact Mass444.97
IUPAC Name1-(4-bromophenyl)-3-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione
SMILESO=C1CC(Sc2nnc(-c3ccccc3O)o2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C18H12BrN3O4S/c19-10-5-7-11(8-6-10)22-15(24)9-14(17(22)25)27-18-21-20-16(26-18)12-3-1-2-4-13(12)23/h1-8,14,23H,9H2
InChIKeyRRTRYLVVJXCDTO-UHFFFAOYSA-N
XLogP3.63
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.28
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-bromophenyl)-3-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione (CID 5124087) is 1-(4-bromophenyl)-3-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-bromophenyl)-3-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-bromophenyl)-3-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione is O=C1CC(Sc2nnc(-c3ccccc3O)o2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione?
The InChIKey is RRTRYLVVJXCDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O4S/c19-10-5-7-11(8-6-10)22-15(24)9-14(17(22)25)27-18-21-20-16(26-18)12-3-1-2-4-13(12)23/h1-8,14,23H,9H2.
What are the key properties of 1-(4-bromophenyl)-3-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione?
1-(4-bromophenyl)-3-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione has a molecular weight of 446.28 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 5124087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).