S-(5-benzyl-1,3,4-oxadiazol-2-yl) naphthalene-2-carbothioate

C20H14N2O2S — CID 4036671

IUPACS-(5-benzyl-1,3,4-oxadiazol-2-yl) naphthalene-2-carbothioate
SMILESO=C(Sc1nnc(Cc2ccccc2)o1)c1ccc2ccccc2c1
InChIInChI=1S/C20H14N2O2S/c23-19(17-11-10-15-8-4-5-9-16(15)13-17)25-20-22-21-18(24-20)12-14-6-2-1-3-7-14/h1-11,13H,12H2
InChIKeyIAERPLQCNDYOPJ-UHFFFAOYSA-N
MW346.41 g/mol
LogP4.75
Rot. Bonds4

About S-(5-benzyl-1,3,4-oxadiazol-2-yl) naphthalene-2-carbothioate

S-(5-benzyl-1,3,4-oxadiazol-2-yl) naphthalene-2-carbothioate (PubChem CID 4036671) has the molecular formula C20H14N2O2S and a molecular weight of 346.41 g/mol. Its IUPAC name is S-(5-benzyl-1,3,4-oxadiazol-2-yl) naphthalene-2-carbothioate.

Molecular Properties

Compound NameS-(5-benzyl-1,3,4-oxadiazol-2-yl) naphthalene-2-carbothioate
PubChem CID4036671
Molecular FormulaC20H14N2O2S
Molecular Weight346.41 g/mol
Exact Mass346.08
IUPAC NameS-(5-benzyl-1,3,4-oxadiazol-2-yl) naphthalene-2-carbothioate
SMILESO=C(Sc1nnc(Cc2ccccc2)o1)c1ccc2ccccc2c1
InChIInChI=1S/C20H14N2O2S/c23-19(17-11-10-15-8-4-5-9-16(15)13-17)25-20-22-21-18(24-20)12-14-6-2-1-3-7-14/h1-11,13H,12H2
InChIKeyIAERPLQCNDYOPJ-UHFFFAOYSA-N
XLogP4.75
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 4-bromobenzenecarbothioate
CID 126395773
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol
CID 5181576
(E)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol;hydrobromide
CID 44602156
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-chlorophenyl)ethanone
CID 854782
S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 5-bromo-2-hydroxybenzenecarbothioate
CID 126394762
1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 7420173
ethyl 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 53265037
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-chlorophenyl)ethenol
CID 4963109
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 1008010
1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 4783731
(2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484324
N-[4-[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]phenyl]methanesulfonamide
CID 8012960

Frequently Asked Questions

What is the IUPAC name of S-(5-benzyl-1,3,4-oxadiazol-2-yl) naphthalene-2-carbothioate?
The IUPAC name of S-(5-benzyl-1,3,4-oxadiazol-2-yl) naphthalene-2-carbothioate (CID 4036671) is S-(5-benzyl-1,3,4-oxadiazol-2-yl) naphthalene-2-carbothioate.
What is the SMILES notation for S-(5-benzyl-1,3,4-oxadiazol-2-yl) naphthalene-2-carbothioate?
The canonical SMILES for S-(5-benzyl-1,3,4-oxadiazol-2-yl) naphthalene-2-carbothioate is O=C(Sc1nnc(Cc2ccccc2)o1)c1ccc2ccccc2c1.
What is the InChIKey of S-(5-benzyl-1,3,4-oxadiazol-2-yl) naphthalene-2-carbothioate?
The InChIKey is IAERPLQCNDYOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2S/c23-19(17-11-10-15-8-4-5-9-16(15)13-17)25-20-22-21-18(24-20)12-14-6-2-1-3-7-14/h1-11,13H,12H2.
What are the key properties of S-(5-benzyl-1,3,4-oxadiazol-2-yl) naphthalene-2-carbothioate?
S-(5-benzyl-1,3,4-oxadiazol-2-yl) naphthalene-2-carbothioate has a molecular weight of 346.41 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-benzyl-1,3,4-oxadiazol-2-yl) naphthalene-2-carbothioate is sourced from PubChem (CID 4036671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).