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

C18H14FN3O5S — CID 7715982

IUPAC[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-fluorophenyl)sulfanylacetate
SMILESC[C@H](OC(=O)CSc1ccccc1F)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H14FN3O5S/c1-11(26-16(23)10-28-15-5-3-2-4-14(15)19)17-20-21-18(27-17)12-6-8-13(9-7-12)22(24)25/h2-9,11H,10H2,1H3/t11-/m0/s1
InChIKeyZLAWLYFFGJPEMV-NSHDSACASA-N
MW403.39 g/mol
LogP4.18
Rot. Bonds7

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

[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-fluorophenyl)sulfanylacetate (PubChem CID 7715982) has the molecular formula C18H14FN3O5S and a molecular weight of 403.39 g/mol. Its IUPAC name is [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-fluorophenyl)sulfanylacetate
PubChem CID7715982
Molecular FormulaC18H14FN3O5S
Molecular Weight403.39 g/mol
Exact Mass403.06
IUPAC Name[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-fluorophenyl)sulfanylacetate
SMILESC[C@H](OC(=O)CSc1ccccc1F)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H14FN3O5S/c1-11(26-16(23)10-28-15-5-3-2-4-14(15)19)17-20-21-18(27-17)12-6-8-13(9-7-12)22(24)25/h2-9,11H,10H2,1H3/t11-/m0/s1
InChIKeyZLAWLYFFGJPEMV-NSHDSACASA-N
XLogP4.18
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.18
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 [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-fluorophenyl)sulfanylacetate?
The IUPAC name of [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-fluorophenyl)sulfanylacetate (CID 7715982) is [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-fluorophenyl)sulfanylacetate?
The canonical SMILES for [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-fluorophenyl)sulfanylacetate is C[C@H](OC(=O)CSc1ccccc1F)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-fluorophenyl)sulfanylacetate?
The InChIKey is ZLAWLYFFGJPEMV-NSHDSACASA-N. The full InChI is InChI=1S/C18H14FN3O5S/c1-11(26-16(23)10-28-15-5-3-2-4-14(15)19)17-20-21-18(27-17)12-6-8-13(9-7-12)22(24)25/h2-9,11H,10H2,1H3/t11-/m0/s1.
What are the key properties of [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-fluorophenyl)sulfanylacetate?
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-fluorophenyl)sulfanylacetate has a molecular weight of 403.39 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 7715982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).