1-(3-nitrophenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

C15H10N4O4S — CID 2054984

IUPAC1-(3-nitrophenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccncc2)o1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H10N4O4S/c20-13(11-2-1-3-12(8-11)19(21)22)9-24-15-18-17-14(23-15)10-4-6-16-7-5-10/h1-8H,9H2
InChIKeyOKPAWUKVLZNBPS-UHFFFAOYSA-N
MW342.34 g/mol
LogP3.01
Rot. Bonds6

About 1-(3-nitrophenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

1-(3-nitrophenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (PubChem CID 2054984) has the molecular formula C15H10N4O4S and a molecular weight of 342.34 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
PubChem CID2054984
Molecular FormulaC15H10N4O4S
Molecular Weight342.34 g/mol
Exact Mass342.04
IUPAC Name1-(3-nitrophenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccncc2)o1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H10N4O4S/c20-13(11-2-1-3-12(8-11)19(21)22)9-24-15-18-17-14(23-15)10-4-6-16-7-5-10/h1-8H,9H2
InChIKeyOKPAWUKVLZNBPS-UHFFFAOYSA-N
XLogP3.01
TPSA112.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3-nitrophenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (CID 2054984) is 1-(3-nitrophenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3-nitrophenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3-nitrophenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is O=C(CSc1nnc(-c2ccncc2)o1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is OKPAWUKVLZNBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O4S/c20-13(11-2-1-3-12(8-11)19(21)22)9-24-15-18-17-14(23-15)10-4-6-16-7-5-10/h1-8H,9H2.
What are the key properties of 1-(3-nitrophenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
1-(3-nitrophenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 342.34 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 2054984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).