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

C18H16N2O5S — CID 1261055

IUPAC3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
SMILESCOc1cc(OC)cc(-c2nnc(SCc3cccc(C(=O)O)c3)o2)c1
InChIInChI=1S/C18H16N2O5S/c1-23-14-7-13(8-15(9-14)24-2)16-19-20-18(25-16)26-10-11-4-3-5-12(6-11)17(21)22/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyDJVAQDHVRRGQLI-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.74
Rot. Bonds7

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

3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 1261055) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is 3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
PubChem CID1261055
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
SMILESCOc1cc(OC)cc(-c2nnc(SCc3cccc(C(=O)O)c3)o2)c1
InChIInChI=1S/C18H16N2O5S/c1-23-14-7-13(8-15(9-14)24-2)16-19-20-18(25-16)26-10-11-4-3-5-12(6-11)17(21)22/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyDJVAQDHVRRGQLI-UHFFFAOYSA-N
XLogP3.74
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 330196
2-[[2-(6-oxo-1-cyclohexa-2,4-dienylidene)-3H-1,3,4-oxadiazol-5-yl]thio]acetic acid (2,6-dimethylphenyl) ester
CID 1114731
3-{[5-(4-Methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}propanoic acid
CID 6472748
N-tert-butyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]thio]-N-(phenylmethyl)acetamide
CID 647616
Butyl {[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetate
CID 649054
2-[5-(3,5-Dimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-(3-methoxy-phenyl)-ethanone
CID 652632
Cyclohexyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 654537
Pentyl {[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetate
CID 658367
2-((5-(3,5-Dimethoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)-1-(4-methylpiperidin-1-yl)ethanone
CID 1074048
3-[5-(4-tert-Butyl-phenyl)-[1,3,4]oxadiazol-2-ylsulfanylmethyl]-4-methoxy-benzoic acid methyl ester
CID 1134734
1-(4-Bromophenyl)-2-{[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanone
CID 1255478
2-{[5-(3,5-Dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-phenylethan-1-one
CID 1261020

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid (CID 1261055) is 3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid is COc1cc(OC)cc(-c2nnc(SCc3cccc(C(=O)O)c3)o2)c1.
What is the InChIKey of 3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is DJVAQDHVRRGQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-23-14-7-13(8-15(9-14)24-2)16-19-20-18(25-16)26-10-11-4-3-5-12(6-11)17(21)22/h3-9H,10H2,1-2H3,(H,21,22).
What are the key properties of 3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 372.40 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 1261055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).