S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) benzenecarbothioate

C14H9N3O2S — CID 11403334

IUPACS-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) benzenecarbothioate
SMILESO=C(Sc1nnc(-c2ccncc2)o1)c1ccccc1
InChIInChI=1S/C14H9N3O2S/c18-13(11-4-2-1-3-5-11)20-14-17-16-12(19-14)10-6-8-15-9-7-10/h1-9H
InChIKeyCBDOCFBGBWUPQK-UHFFFAOYSA-N
MW283.31 g/mol
LogP3.06
Rot. Bonds3

About S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) benzenecarbothioate

S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) benzenecarbothioate (PubChem CID 11403334) has the molecular formula C14H9N3O2S and a molecular weight of 283.31 g/mol. Its IUPAC name is S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) benzenecarbothioate.

Molecular Properties

Compound NameS-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) benzenecarbothioate
PubChem CID11403334
Molecular FormulaC14H9N3O2S
Molecular Weight283.31 g/mol
Exact Mass283.04
IUPAC NameS-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) benzenecarbothioate
SMILESO=C(Sc1nnc(-c2ccncc2)o1)c1ccccc1
InChIInChI=1S/C14H9N3O2S/c18-13(11-4-2-1-3-5-11)20-14-17-16-12(19-14)10-6-8-15-9-7-10/h1-9H
InChIKeyCBDOCFBGBWUPQK-UHFFFAOYSA-N
XLogP3.06
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butan-1-one
CID 29310891
S-[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl] benzenecarbothioate
CID 56969764
3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 6957488
(2R)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 1170468
N-(2-phenylphenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78762625
4-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 134066941
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl] N-anilino-2-oxo-2-pyridin-4-ylethanimidothioate
CID 5045768
2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 18582994
N-naphthalen-2-yl-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4273230
2-[(3-phenylphenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 71212253
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 4825081
N-[(E)-1-phenylpropan-2-ylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 6290902

Frequently Asked Questions

What is the IUPAC name of S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) benzenecarbothioate?
The IUPAC name of S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) benzenecarbothioate (CID 11403334) is S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) benzenecarbothioate.
What is the SMILES notation for S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) benzenecarbothioate?
The canonical SMILES for S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) benzenecarbothioate is O=C(Sc1nnc(-c2ccncc2)o1)c1ccccc1.
What is the InChIKey of S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) benzenecarbothioate?
The InChIKey is CBDOCFBGBWUPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O2S/c18-13(11-4-2-1-3-5-11)20-14-17-16-12(19-14)10-6-8-15-9-7-10/h1-9H.
What are the key properties of S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) benzenecarbothioate?
S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) benzenecarbothioate has a molecular weight of 283.31 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) benzenecarbothioate is sourced from PubChem (CID 11403334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).