2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid

C17H14N2O4S — CID 23010008

IUPAC2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCSc1nnc(-c2ccccc2)o1
InChIInChI=1S/C17H14N2O4S/c20-16(21)13-8-4-5-9-14(13)22-10-11-24-17-19-18-15(23-17)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,21)
InChIKeyPHMLBOHSBKIGPG-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.61
Rot. Bonds7

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

2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid (PubChem CID 23010008) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
PubChem CID23010008
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCSc1nnc(-c2ccccc2)o1
InChIInChI=1S/C17H14N2O4S/c20-16(21)13-8-4-5-9-14(13)22-10-11-24-17-19-18-15(23-17)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,21)
InChIKeyPHMLBOHSBKIGPG-UHFFFAOYSA-N
XLogP3.61
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 17441799
1-(2-methoxyphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 2340789
2-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 23613653
3-methoxy-2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde
CID 23010010
2-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzoic acid
CID 43532400
2-(4-nitrophenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 46264584
2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]benzoic acid
CID 61384856
2-[2-[(4-cyano-2-pyridinyl)sulfanyl]ethoxy]benzoic acid
CID 107778880
2-(3,5-dimethylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 60515408
2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 60545180
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
2-(2-methylsulfonylethylsulfanyl)-5-phenyl-1,3,4-oxadiazole
CID 47096897

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid (CID 23010008) is 2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid is O=C(O)c1ccccc1OCCSc1nnc(-c2ccccc2)o1.
What is the InChIKey of 2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid?
The InChIKey is PHMLBOHSBKIGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c20-16(21)13-8-4-5-9-14(13)22-10-11-24-17-19-18-15(23-17)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,21).
What are the key properties of 2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid?
2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid has a molecular weight of 342.38 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid is sourced from PubChem (CID 23010008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).