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

C18H15N2O5S- — CID 6978509

IUPAC3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
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)/p-1
InChIKeyDJVAQDHVRRGQLI-UHFFFAOYSA-M
MW371.39 g/mol
LogP2.41
Rot. Bonds7

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

3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 6978509) has the molecular formula C18H15N2O5S- and a molecular weight of 371.39 g/mol. Its IUPAC name is 3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Name3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
PubChem CID6978509
Molecular FormulaC18H15N2O5S-
Molecular Weight371.39 g/mol
Exact Mass371.07
IUPAC Name3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
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)/p-1
InChIKeyDJVAQDHVRRGQLI-UHFFFAOYSA-M
XLogP2.41
TPSA97.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 6957488
3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 6986410
3-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzamide
CID 55631136
3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 92644550
N-(3-acetylphenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3164483
2-[(3-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 7241917
2-(3,5-dimethoxyphenyl)-5-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 7683396
2-(3,5-dimethoxyphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7683400
2-(3,5-dimethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 4822853
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 1172988
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 30133824
3-[[5-(3-acetamidophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 8708326

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of 3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate (CID 6978509) is 3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for 3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for 3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate 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]benzoate?
The InChIKey is DJVAQDHVRRGQLI-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 371.39 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 6978509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).