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

C15H10N4O5S — CID 86301077

IUPAC2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3)o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H10N4O5S/c20-18(21)12-6-10(7-13(8-12)19(22)23)9-25-15-17-16-14(24-15)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyKFWVSWWVXUVWJL-UHFFFAOYSA-N
MW358.34 g/mol
LogP3.85
Rot. Bonds6

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

2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 86301077) has the molecular formula C15H10N4O5S and a molecular weight of 358.34 g/mol. Its IUPAC name is 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID86301077
Molecular FormulaC15H10N4O5S
Molecular Weight358.34 g/mol
Exact Mass358.04
IUPAC Name2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3)o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H10N4O5S/c20-18(21)12-6-10(7-13(8-12)19(22)23)9-25-15-17-16-14(24-15)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyKFWVSWWVXUVWJL-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'}

Analyze 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole (CID 86301077) is 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole is O=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3)o2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is KFWVSWWVXUVWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O5S/c20-18(21)12-6-10(7-13(8-12)19(22)23)9-25-15-17-16-14(24-15)11-4-2-1-3-5-11/h1-8H,9H2.
What are the key properties of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole?
2-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-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-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 86301077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).