[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl] N-anilino-2-oxo-2-pyridin-4-ylethanimidothioate

C21H14N6O4S — CID 5045768

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl] N-anilino-2-oxo-2-pyridin-4-ylethanimidothioate
SMILESO=C(C(=NNc1ccccc1)Sc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccncc1
InChIInChI=1S/C21H14N6O4S/c28-18(14-10-12-22-13-11-14)20(25-23-16-4-2-1-3-5-16)32-21-26-24-19(31-21)15-6-8-17(9-7-15)27(29)30/h1-13,23H
InChIKeyOXYQRZPVTFOGPB-UHFFFAOYSA-N
MW446.45 g/mol
LogP4.44
Rot. Bonds7

About [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl] N-anilino-2-oxo-2-pyridin-4-ylethanimidothioate

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl] N-anilino-2-oxo-2-pyridin-4-ylethanimidothioate (PubChem CID 5045768) has the molecular formula C21H14N6O4S and a molecular weight of 446.45 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl] N-anilino-2-oxo-2-pyridin-4-ylethanimidothioate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl] N-anilino-2-oxo-2-pyridin-4-ylethanimidothioate
PubChem CID5045768
Molecular FormulaC21H14N6O4S
Molecular Weight446.45 g/mol
Exact Mass446.08
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl] N-anilino-2-oxo-2-pyridin-4-ylethanimidothioate
SMILESO=C(C(=NNc1ccccc1)Sc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccncc1
InChIInChI=1S/C21H14N6O4S/c28-18(14-10-12-22-13-11-14)20(25-23-16-4-2-1-3-5-16)32-21-26-24-19(31-21)15-6-8-17(9-7-15)27(29)30/h1-13,23H
InChIKeyOXYQRZPVTFOGPB-UHFFFAOYSA-N
XLogP4.44
TPSA136.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-pyridin-3-yl-1,3,4-oxadiazol-2-yl) (1Z)-N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate
CID 6522506
(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl) (1E)-N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate
CID 6019220
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl] (1E)-2-hydroxy-N-(4-nitroanilino)-2-phenylethanimidothioate
CID 21177535
S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) benzenecarbothioate
CID 11403334
(2S)-N-(4-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 9362235
[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl] (1E)-N-(4-nitroanilino)-2-(3-nitrophenyl)-2-oxoethanimidothioate
CID 45135609
2-(4-nitrophenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 46264584
N-[(E)-(4-nitrophenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 73054179
(1E)-N-(4-nitrophenyl)-2-oxo-2-phenylethanehydrazonoyl bromide
CID 11348604
1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
CID 1084434
4-nitro-N-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]benzamide
CID 5409143
4-nitro-N-[(Z)-[phenyl(pyridin-4-yl)methylidene]amino]benzamide
CID 5409142

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl] N-anilino-2-oxo-2-pyridin-4-ylethanimidothioate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl] N-anilino-2-oxo-2-pyridin-4-ylethanimidothioate (CID 5045768) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl] N-anilino-2-oxo-2-pyridin-4-ylethanimidothioate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl] N-anilino-2-oxo-2-pyridin-4-ylethanimidothioate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl] N-anilino-2-oxo-2-pyridin-4-ylethanimidothioate is O=C(C(=NNc1ccccc1)Sc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccncc1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl] N-anilino-2-oxo-2-pyridin-4-ylethanimidothioate?
The InChIKey is OXYQRZPVTFOGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N6O4S/c28-18(14-10-12-22-13-11-14)20(25-23-16-4-2-1-3-5-16)32-21-26-24-19(31-21)15-6-8-17(9-7-15)27(29)30/h1-13,23H.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl] N-anilino-2-oxo-2-pyridin-4-ylethanimidothioate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl] N-anilino-2-oxo-2-pyridin-4-ylethanimidothioate has a molecular weight of 446.45 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl] N-anilino-2-oxo-2-pyridin-4-ylethanimidothioate is sourced from PubChem (CID 5045768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).