2-[[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(E)-1-pyridin-4-ylethylideneamino]acetamide

C15H12N6O5S — CID 177397947

IUPAC2-[[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(E)-1-pyridin-4-ylethylideneamino]acetamide
SMILESC/C(=N\NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])o2)o1)c1ccncc1
InChIInChI=1S/C15H12N6O5S/c1-9(10-4-6-16-7-5-10)17-18-12(22)8-27-15-20-19-14(26-15)11-2-3-13(25-11)21(23)24/h2-7H,8H2,1H3,(H,18,22)/b17-9+
InChIKeyDQNHCWRCNRYNSS-RQZCQDPDSA-N
MW388.37 g/mol
LogP2.27
Rot. Bonds7

About 2-[[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(E)-1-pyridin-4-ylethylideneamino]acetamide

2-[[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(E)-1-pyridin-4-ylethylideneamino]acetamide (PubChem CID 177397947) has the molecular formula C15H12N6O5S and a molecular weight of 388.37 g/mol. Its IUPAC name is 2-[[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(E)-1-pyridin-4-ylethylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(E)-1-pyridin-4-ylethylideneamino]acetamide
PubChem CID177397947
Molecular FormulaC15H12N6O5S
Molecular Weight388.37 g/mol
Exact Mass388.06
IUPAC Name2-[[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(E)-1-pyridin-4-ylethylideneamino]acetamide
SMILESC/C(=N\NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])o2)o1)c1ccncc1
InChIInChI=1S/C15H12N6O5S/c1-9(10-4-6-16-7-5-10)17-18-12(22)8-27-15-20-19-14(26-15)11-2-3-13(25-11)21(23)24/h2-7H,8H2,1H3,(H,18,22)/b17-9+
InChIKeyDQNHCWRCNRYNSS-RQZCQDPDSA-N
XLogP2.27
TPSA149.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[(E)-1-phenylpropan-2-ylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 6290902
N-[(Z)-1-phenylpropan-2-ylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 6393108
2-(5-nitrofuran-2-yl)-5-pyridin-4-yl-1,3,4-oxadiazole
CID 71389044
N-[(E)-(4-nitrophenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 73054179
2-cyano-N-[(E)-1-(5-nitrofuran-2-yl)ethylideneamino]acetamide
CID 5331214
4-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 134066941
N-(2-chloro-4-nitrophenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78762593
1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
CID 1084434
trimethyl-[2-oxo-2-[2-(1-pyridin-4-ylethylidene)hydrazinyl]ethyl]azanium
CID 54047416
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pyridin-4-ylacetamide
CID 5240924
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide
CID 4291712
(1-pyridin-4-ylethylideneamino)urea
CID 2755736

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(E)-1-pyridin-4-ylethylideneamino]acetamide?
The IUPAC name of 2-[[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(E)-1-pyridin-4-ylethylideneamino]acetamide (CID 177397947) is 2-[[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(E)-1-pyridin-4-ylethylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(E)-1-pyridin-4-ylethylideneamino]acetamide?
The canonical SMILES for 2-[[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(E)-1-pyridin-4-ylethylideneamino]acetamide is C/C(=N\NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])o2)o1)c1ccncc1.
What is the InChIKey of 2-[[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(E)-1-pyridin-4-ylethylideneamino]acetamide?
The InChIKey is DQNHCWRCNRYNSS-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H12N6O5S/c1-9(10-4-6-16-7-5-10)17-18-12(22)8-27-15-20-19-14(26-15)11-2-3-13(25-11)21(23)24/h2-7H,8H2,1H3,(H,18,22)/b17-9+.
What are the key properties of 2-[[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(E)-1-pyridin-4-ylethylideneamino]acetamide?
2-[[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(E)-1-pyridin-4-ylethylideneamino]acetamide has a molecular weight of 388.37 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(E)-1-pyridin-4-ylethylideneamino]acetamide is sourced from PubChem (CID 177397947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).