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

C15H10N3O3S- — CID 6957488

IUPAC3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
SMILESO=C([O-])c1cccc(CSc2nnc(-c3ccncc3)o2)c1
InChIInChI=1S/C15H11N3O3S/c19-14(20)12-3-1-2-10(8-12)9-22-15-18-17-13(21-15)11-4-6-16-7-5-11/h1-8H,9H2,(H,19,20)/p-1
InChIKeyYGJKMSYPNYBKEQ-UHFFFAOYSA-M
MW312.33 g/mol
LogP1.79
Rot. Bonds5

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

3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate (PubChem CID 6957488) has the molecular formula C15H10N3O3S- and a molecular weight of 312.33 g/mol. Its IUPAC name is 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
PubChem CID6957488
Molecular FormulaC15H10N3O3S-
Molecular Weight312.33 g/mol
Exact Mass312.04
IUPAC Name3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
SMILESO=C([O-])c1cccc(CSc2nnc(-c3ccncc3)o2)c1
InChIInChI=1S/C15H11N3O3S/c19-14(20)12-3-1-2-10(8-12)9-22-15-18-17-13(21-15)11-4-6-16-7-5-11/h1-8H,9H2,(H,19,20)/p-1
InChIKeyYGJKMSYPNYBKEQ-UHFFFAOYSA-M
XLogP1.79
TPSA91.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 6978509
2-[(3-phenylphenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 71212253
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
3-[[5-(3-acetamidophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 8708326
2-[[4-(3-nitrophenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 71212308
2-(benzhydrylcarbamoylamino)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid
CID 11512479
2-[(5-bromothiophen-3-yl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 78885285
1-phenyl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butan-1-one
CID 29310891
4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenecarbothioamide
CID 1459183
S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) benzenecarbothioate
CID 11403334

Frequently Asked Questions

What is the IUPAC name of 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate (CID 6957488) is 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate is O=C([O-])c1cccc(CSc2nnc(-c3ccncc3)o2)c1.
What is the InChIKey of 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate?
The InChIKey is YGJKMSYPNYBKEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11N3O3S/c19-14(20)12-3-1-2-10(8-12)9-22-15-18-17-13(21-15)11-4-6-16-7-5-11/h1-8H,9H2,(H,19,20)/p-1.
What are the key properties of 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate?
3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate has a molecular weight of 312.33 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 6957488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).