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

C19H18N2O5S — CID 23010044

IUPAC3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzoic acid
SMILESCOc1ccc(Cc2nnc(SCCOc3cccc(C(=O)O)c3)o2)cc1
InChIInChI=1S/C19H18N2O5S/c1-24-15-7-5-13(6-8-15)11-17-20-21-19(26-17)27-10-9-25-16-4-2-3-14(12-16)18(22)23/h2-8,12H,9-11H2,1H3,(H,22,23)
InChIKeyHTSIDLZBORPJCS-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.54
Rot. Bonds9

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

3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzoic acid (PubChem CID 23010044) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is 3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzoic acid
PubChem CID23010044
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzoic acid
SMILESCOc1ccc(Cc2nnc(SCCOc3cccc(C(=O)O)c3)o2)cc1
InChIInChI=1S/C19H18N2O5S/c1-24-15-7-5-13(6-8-15)11-17-20-21-19(26-17)27-10-9-25-16-4-2-3-14(12-16)18(22)23/h2-8,12H,9-11H2,1H3,(H,22,23)
InChIKeyHTSIDLZBORPJCS-UHFFFAOYSA-N
XLogP3.54
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(5-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
CID 23009996
3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 43532423
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 9484318
1-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 9457124
2-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 56735072
1-(4-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 6958630
1-(4-tert-butylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 39922820
3-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 862358
3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 21108692
(2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484324
ethyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 986355
N-carbamoyl-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7800788

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzoic acid (CID 23010044) is 3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzoic acid is COc1ccc(Cc2nnc(SCCOc3cccc(C(=O)O)c3)o2)cc1.
What is the InChIKey of 3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzoic acid?
The InChIKey is HTSIDLZBORPJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-24-15-7-5-13(6-8-15)11-17-20-21-19(26-17)27-10-9-25-16-4-2-3-14(12-16)18(22)23/h2-8,12H,9-11H2,1H3,(H,22,23).
What are the key properties of 3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzoic acid?
3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzoic acid has a molecular weight of 386.43 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzoic acid is sourced from PubChem (CID 23010044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).