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

C17H12FN3O5S — CID 7676137

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate
SMILESO=C(CSc1ccccc1F)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H12FN3O5S/c18-13-3-1-2-4-14(13)27-10-16(22)25-9-15-19-20-17(26-15)11-5-7-12(8-6-11)21(23)24/h1-8H,9-10H2
InChIKeyGMFWBFIBFPYURD-UHFFFAOYSA-N
MW389.36 g/mol
LogP3.62
Rot. Bonds7

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

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate (PubChem CID 7676137) has the molecular formula C17H12FN3O5S and a molecular weight of 389.36 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate
PubChem CID7676137
Molecular FormulaC17H12FN3O5S
Molecular Weight389.36 g/mol
Exact Mass389.05
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate
SMILESO=C(CSc1ccccc1F)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H12FN3O5S/c18-13-3-1-2-4-14(13)27-10-16(22)25-9-15-19-20-17(26-15)11-5-7-12(8-6-11)21(23)24/h1-8H,9-10H2
InChIKeyGMFWBFIBFPYURD-UHFFFAOYSA-N
XLogP3.62
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 53.62
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 [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate (CID 7676137) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate is O=C(CSc1ccccc1F)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate?
The InChIKey is GMFWBFIBFPYURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O5S/c18-13-3-1-2-4-14(13)27-10-16(22)25-9-15-19-20-17(26-15)11-5-7-12(8-6-11)21(23)24/h1-8H,9-10H2.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate has a molecular weight of 389.36 g/mol, XLogP of 3.62, 7 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 2-(2-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 7676137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).