2-[4-[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]phenyl]-5-phenyl-1,3,4-oxadiazole

C17H12BrN3O2 — CID 123818743

IUPAC2-[4-[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
SMILESBrC1=C[C@@H](c2ccc(-c3nnc(-c4ccccc4)o3)cc2)ON1
InChIInChI=1S/C17H12BrN3O2/c18-15-10-14(23-21-15)11-6-8-13(9-7-11)17-20-19-16(22-17)12-4-2-1-3-5-12/h1-10,14,21H/t14-/m0/s1
InChIKeyFLCXWHXLSAFNDF-AWEZNQCLSA-N
MW370.21 g/mol
LogP4.22
Rot. Bonds3

About 2-[4-[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]phenyl]-5-phenyl-1,3,4-oxadiazole

2-[4-[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]phenyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 123818743) has the molecular formula C17H12BrN3O2 and a molecular weight of 370.21 g/mol. Its IUPAC name is 2-[4-[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]phenyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID123818743
Molecular FormulaC17H12BrN3O2
Molecular Weight370.21 g/mol
Exact Mass369.01
IUPAC Name2-[4-[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
SMILESBrC1=C[C@@H](c2ccc(-c3nnc(-c4ccccc4)o3)cc2)ON1
InChIInChI=1S/C17H12BrN3O2/c18-15-10-14(23-21-15)11-6-8-13(9-7-11)17-20-19-16(22-17)12-4-2-1-3-5-12/h1-10,14,21H/t14-/m0/s1
InChIKeyFLCXWHXLSAFNDF-AWEZNQCLSA-N
XLogP4.22
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]phenyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]phenyl]-5-phenyl-1,3,4-oxadiazole (CID 123818743) is 2-[4-[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]phenyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]phenyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]phenyl]-5-phenyl-1,3,4-oxadiazole is BrC1=C[C@@H](c2ccc(-c3nnc(-c4ccccc4)o3)cc2)ON1.
What is the InChIKey of 2-[4-[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]phenyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is FLCXWHXLSAFNDF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H12BrN3O2/c18-15-10-14(23-21-15)11-6-8-13(9-7-11)17-20-19-16(22-17)12-4-2-1-3-5-12/h1-10,14,21H/t14-/m0/s1.
What are the key properties of 2-[4-[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]phenyl]-5-phenyl-1,3,4-oxadiazole?
2-[4-[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]phenyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 370.21 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]phenyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 123818743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).