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

C18H16N2O4S — CID 21108620

IUPAC2-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1nnc(CSCCOc2ccccc2)o1
InChIInChI=1S/C18H16N2O4S/c21-18(22)15-9-5-4-8-14(15)17-20-19-16(24-17)12-25-11-10-23-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,21,22)
InChIKeyAWRQUDULUAJJNF-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.75
Rot. Bonds8

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

2-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 21108620) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID21108620
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name2-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1nnc(CSCCOc2ccccc2)o1
InChIInChI=1S/C18H16N2O4S/c21-18(22)15-9-5-4-8-14(15)17-20-19-16(24-17)12-25-11-10-23-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,21,22)
InChIKeyAWRQUDULUAJJNF-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

3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 21108692
2-(4-methoxyphenyl)-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole
CID 142831314
2-[5-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 81444361
2-(2-bromophenyl)-5-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazole
CID 78834064
[6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]methanol
CID 58897555
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
2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 81445091
2-[2-(dimethylamino)ethyl-methylamino]-N-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]acetamide
CID 58884768
1-[2-(dimethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea;hydrochloride
CID 21108482
N-[2-(dimethylamino)ethyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108957
N-(3-morpholin-4-ylpropyl)-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21109000

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 2-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid (CID 21108620) is 2-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 2-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid is O=C(O)c1ccccc1-c1nnc(CSCCOc2ccccc2)o1.
What is the InChIKey of 2-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is AWRQUDULUAJJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c21-18(22)15-9-5-4-8-14(15)17-20-19-16(24-17)12-25-11-10-23-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,21,22).
What are the key properties of 2-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
2-[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 2-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 21108620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).