[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylpyridine-3-carboxylate

C16H12N4O5S — CID 4789783

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C16H12N4O5S/c1-26-15-12(3-2-8-17-15)16(21)24-9-13-18-19-14(25-13)10-4-6-11(7-5-10)20(22)23/h2-8H,9H2,1H3
InChIKeyZIHLOOAOOBQMOT-UHFFFAOYSA-N
MW372.36 g/mol
LogP3.12
Rot. Bonds6

About [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylpyridine-3-carboxylate

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 4789783) has the molecular formula C16H12N4O5S and a molecular weight of 372.36 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
PubChem CID4789783
Molecular FormulaC16H12N4O5S
Molecular Weight372.36 g/mol
Exact Mass372.05
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C16H12N4O5S/c1-26-15-12(3-2-8-17-15)16(21)24-9-13-18-19-14(25-13)10-4-6-11(7-5-10)20(22)23/h2-8H,9H2,1H3
InChIKeyZIHLOOAOOBQMOT-UHFFFAOYSA-N
XLogP3.12
TPSA121.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-Nitrophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 779799
(4-Nitrophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 2427957
Methyl 4-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 3957492
1-(4-Nitrophenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 742417
3-[5-(4-Nitrophenyl)-1,3,4-oxadiazol-2-yl]pyridine
CID 16091140
2-(4-Methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 127051018
Ethyl 4-(2-{[5-(pyridin-3-YL)-1,3,4-oxadiazol-2-YL]sulfanyl}acetamido)benzoate
CID 1136148
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carboxylate
CID 16286104
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8136855
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8136856
2-(4-Nitrophenyl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3,4-oxadiazole
CID 17414595
1-(5-Phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 18196951

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylpyridine-3-carboxylate (CID 4789783) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is ZIHLOOAOOBQMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O5S/c1-26-15-12(3-2-8-17-15)16(21)24-9-13-18-19-14(25-13)10-4-6-11(7-5-10)20(22)23/h2-8H,9H2,1H3.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylpyridine-3-carboxylate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 372.36 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 4789783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).