2-(3-nitrophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole

C15H10N4O5S — CID 9344233

IUPAC2-(3-nitrophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2nnc(SCc3ccccc3[N+](=O)[O-])o2)c1
InChIInChI=1S/C15H10N4O5S/c20-18(21)12-6-3-5-10(8-12)14-16-17-15(24-14)25-9-11-4-1-2-7-13(11)19(22)23/h1-8H,9H2
InChIKeyOIGBVDBQNSRMPF-UHFFFAOYSA-N
MW358.34 g/mol
LogP3.85
Rot. Bonds6

About 2-(3-nitrophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole

2-(3-nitrophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 9344233) has the molecular formula C15H10N4O5S and a molecular weight of 358.34 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-nitrophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID9344233
Molecular FormulaC15H10N4O5S
Molecular Weight358.34 g/mol
Exact Mass358.04
IUPAC Name2-(3-nitrophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2nnc(SCc3ccccc3[N+](=O)[O-])o2)c1
InChIInChI=1S/C15H10N4O5S/c20-18(21)12-6-3-5-10(8-12)14-16-17-15(24-14)25-9-11-4-1-2-7-13(11)19(22)23/h1-8H,9H2
InChIKeyOIGBVDBQNSRMPF-UHFFFAOYSA-N
XLogP3.85
TPSA125.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.85
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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Related Compounds

2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 166436144
2-(4-bromophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51139249
2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 9344969
2-(3,5-dimethoxyphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7683400
2-[(4-chlorophenyl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 808887
2-[(3-fluorophenyl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 9344535
2-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 9344987
2-[[4-(3-nitrophenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 71212308
2-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazole
CID 9344875
N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1084433
2-(4-bromophenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51139250
2-[(2-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 21215169

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-nitrophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 9344233) is 2-(3-nitrophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-nitrophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-nitrophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is O=[N+]([O-])c1cccc(-c2nnc(SCc3ccccc3[N+](=O)[O-])o2)c1.
What is the InChIKey of 2-(3-nitrophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is OIGBVDBQNSRMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O5S/c20-18(21)12-6-3-5-10(8-12)14-16-17-15(24-14)25-9-11-4-1-2-7-13(11)19(22)23/h1-8H,9H2.
What are the key properties of 2-(3-nitrophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-(3-nitrophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 358.34 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 9344233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).