[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)sulfanylpropanoate

C18H14FN3O5S — CID 4786070

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)sulfanylpropanoate
SMILESO=C(CCSc1ccc(F)cc1)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H14FN3O5S/c19-13-3-7-15(8-4-13)28-10-9-17(23)26-11-16-20-21-18(27-16)12-1-5-14(6-2-12)22(24)25/h1-8H,9-11H2
InChIKeyOUNLNJGIQYDEIA-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.01
Rot. Bonds8

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

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 4786070) has the molecular formula C18H14FN3O5S and a molecular weight of 403.39 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID4786070
Molecular FormulaC18H14FN3O5S
Molecular Weight403.39 g/mol
Exact Mass403.06
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)sulfanylpropanoate
SMILESO=C(CCSc1ccc(F)cc1)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H14FN3O5S/c19-13-3-7-15(8-4-13)28-10-9-17(23)26-11-16-20-21-18(27-16)12-1-5-14(6-2-12)22(24)25/h1-8H,9-11H2
InChIKeyOUNLNJGIQYDEIA-UHFFFAOYSA-N
XLogP4.01
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.01
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'}

Analyze [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)sulfanylpropanoate 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 [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)sulfanylpropanoate (CID 4786070) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)sulfanylpropanoate is O=C(CCSc1ccc(F)cc1)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is OUNLNJGIQYDEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O5S/c19-13-3-7-15(8-4-13)28-10-9-17(23)26-11-16-20-21-18(27-16)12-1-5-14(6-2-12)22(24)25/h1-8H,9-11H2.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)sulfanylpropanoate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 403.39 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 4786070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).