3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid

C18H16N2O4S — CID 21108692

IUPAC3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nnc(CSCCOc3ccccc3)o2)c1
InChIInChI=1S/C18H16N2O4S/c21-18(22)14-6-4-5-13(11-14)17-20-19-16(24-17)12-25-10-9-23-15-7-2-1-3-8-15/h1-8,11H,9-10,12H2,(H,21,22)
InChIKeyWAWJCGOXPBWWCI-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.75
Rot. Bonds8

About 3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid

3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 21108692) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID21108692
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nnc(CSCCOc3ccccc3)o2)c1
InChIInChI=1S/C18H16N2O4S/c21-18(22)14-6-4-5-13(11-14)17-20-19-16(24-17)12-25-10-9-23-15-7-2-1-3-8-15/h1-8,11H,9-10,12H2,(H,21,22)
InChIKeyWAWJCGOXPBWWCI-UHFFFAOYSA-N
XLogP3.75
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108957
N-[3-(dimethylamino)propyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108966
2-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 21108620
[6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]methanol
CID 58897555
2-(4-methoxyphenyl)-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole
CID 142831314
4-[4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]butyl]morpholine
CID 21108730
N-[3-(dimethylamino)propyl]-N-methyl-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108996
3-[2-[(5-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
CID 23009996
N-(3-morpholin-4-ylpropyl)-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21109000
3-(5-pentyl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 63382298
N-[3-(N-ethylanilino)propyl]-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108997
2-[2-(dimethylamino)ethyl-methylamino]-N-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]acetamide
CID 58884768

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid (CID 21108692) is 3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid is O=C(O)c1cccc(-c2nnc(CSCCOc3ccccc3)o2)c1.
What is the InChIKey of 3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is WAWJCGOXPBWWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c21-18(22)14-6-4-5-13(11-14)17-20-19-16(24-17)12-25-10-9-23-15-7-2-1-3-8-15/h1-8,11H,9-10,12H2,(H,21,22).
What are the key properties of 3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 356.40 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 21108692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).