[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl] (1E)-2-hydroxy-N-(4-nitroanilino)-2-phenylethanimidothioate

C22H16BrN5O4S — CID 21177535

IUPAC[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl] (1E)-2-hydroxy-N-(4-nitroanilino)-2-phenylethanimidothioate
SMILESO=[N+]([O-])c1ccc(N/N=C(/Sc2nnc(-c3ccc(Br)cc3)o2)C(O)c2ccccc2)cc1
InChIInChI=1S/C22H16BrN5O4S/c23-16-8-6-15(7-9-16)20-25-27-22(32-20)33-21(19(29)14-4-2-1-3-5-14)26-24-17-10-12-18(13-11-17)28(30)31/h1-13,19,24,29H/b26-21+
InChIKeyKFLJRNTZOSHOOJ-YYADALCUSA-N
MW526.37 g/mol
LogP5.66
Rot. Bonds7

About [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl] (1E)-2-hydroxy-N-(4-nitroanilino)-2-phenylethanimidothioate

[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl] (1E)-2-hydroxy-N-(4-nitroanilino)-2-phenylethanimidothioate (PubChem CID 21177535) has the molecular formula C22H16BrN5O4S and a molecular weight of 526.37 g/mol. Its IUPAC name is [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl] (1E)-2-hydroxy-N-(4-nitroanilino)-2-phenylethanimidothioate.

Molecular Properties

Compound Name[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl] (1E)-2-hydroxy-N-(4-nitroanilino)-2-phenylethanimidothioate
PubChem CID21177535
Molecular FormulaC22H16BrN5O4S
Molecular Weight526.37 g/mol
Exact Mass525.01
IUPAC Name[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl] (1E)-2-hydroxy-N-(4-nitroanilino)-2-phenylethanimidothioate
SMILESO=[N+]([O-])c1ccc(N/N=C(/Sc2nnc(-c3ccc(Br)cc3)o2)C(O)c2ccccc2)cc1
InChIInChI=1S/C22H16BrN5O4S/c23-16-8-6-15(7-9-16)20-25-27-22(32-20)33-21(19(29)14-4-2-1-3-5-14)26-24-17-10-12-18(13-11-17)28(30)31/h1-13,19,24,29H/b26-21+
InChIKeyKFLJRNTZOSHOOJ-YYADALCUSA-N
XLogP5.66
TPSA126.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.37
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl] N-anilino-2-oxo-2-pyridin-4-ylethanimidothioate
CID 5045768
(2S)-N-(4-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 9362235
2-(4-nitrophenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 46264584
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 3128737
2-(4-bromophenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51139250
2-(4-bromophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51139249
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 5115761
2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 4291697
1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
CID 1084434
N'-[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 71596649
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 78762985
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7417827

Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl] (1E)-2-hydroxy-N-(4-nitroanilino)-2-phenylethanimidothioate?
The IUPAC name of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl] (1E)-2-hydroxy-N-(4-nitroanilino)-2-phenylethanimidothioate (CID 21177535) is [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl] (1E)-2-hydroxy-N-(4-nitroanilino)-2-phenylethanimidothioate.
What is the SMILES notation for [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl] (1E)-2-hydroxy-N-(4-nitroanilino)-2-phenylethanimidothioate?
The canonical SMILES for [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl] (1E)-2-hydroxy-N-(4-nitroanilino)-2-phenylethanimidothioate is O=[N+]([O-])c1ccc(N/N=C(/Sc2nnc(-c3ccc(Br)cc3)o2)C(O)c2ccccc2)cc1.
What is the InChIKey of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl] (1E)-2-hydroxy-N-(4-nitroanilino)-2-phenylethanimidothioate?
The InChIKey is KFLJRNTZOSHOOJ-YYADALCUSA-N. The full InChI is InChI=1S/C22H16BrN5O4S/c23-16-8-6-15(7-9-16)20-25-27-22(32-20)33-21(19(29)14-4-2-1-3-5-14)26-24-17-10-12-18(13-11-17)28(30)31/h1-13,19,24,29H/b26-21+.
What are the key properties of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl] (1E)-2-hydroxy-N-(4-nitroanilino)-2-phenylethanimidothioate?
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl] (1E)-2-hydroxy-N-(4-nitroanilino)-2-phenylethanimidothioate has a molecular weight of 526.37 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl] (1E)-2-hydroxy-N-(4-nitroanilino)-2-phenylethanimidothioate is sourced from PubChem (CID 21177535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).