2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,3,4-oxadiazole

C19H17FN2O4S — CID 51209185

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,3,4-oxadiazole
SMILESFc1ccc(OCCCSc2nnc(C3COc4ccccc4O3)o2)cc1
InChIInChI=1S/C19H17FN2O4S/c20-13-6-8-14(9-7-13)23-10-3-11-27-19-22-21-18(26-19)17-12-24-15-4-1-2-5-16(15)25-17/h1-2,4-9,17H,3,10-12H2
InChIKeyATACJXGZMOHXAI-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.28
Rot. Bonds7

About 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,3,4-oxadiazole

2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,3,4-oxadiazole (PubChem CID 51209185) has the molecular formula C19H17FN2O4S and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,3,4-oxadiazole
PubChem CID51209185
Molecular FormulaC19H17FN2O4S
Molecular Weight388.42 g/mol
Exact Mass388.09
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,3,4-oxadiazole
SMILESFc1ccc(OCCCSc2nnc(C3COc4ccccc4O3)o2)cc1
InChIInChI=1S/C19H17FN2O4S/c20-13-6-8-14(9-7-13)23-10-3-11-27-19-22-21-18(26-19)17-12-24-15-4-1-2-5-16(15)25-17/h1-2,4-9,17H,3,10-12H2
InChIKeyATACJXGZMOHXAI-UHFFFAOYSA-N
XLogP4.28
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,3,4-oxadiazole (CID 51209185) is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,3,4-oxadiazole is Fc1ccc(OCCCSc2nnc(C3COc4ccccc4O3)o2)cc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is ATACJXGZMOHXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O4S/c20-13-6-8-14(9-7-13)23-10-3-11-27-19-22-21-18(26-19)17-12-24-15-4-1-2-5-16(15)25-17/h1-2,4-9,17H,3,10-12H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,3,4-oxadiazole?
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 388.42 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 51209185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).