3-[[5-[(E)-2-(2-pyrrol-1-ylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methyl]benzenethiol

C21H17N3OS — CID 142316156

IUPAC3-[[5-[(E)-2-(2-pyrrol-1-ylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methyl]benzenethiol
SMILESSc1cccc(Cc2nnc(/C=C/c3ccccc3-n3cccc3)o2)c1
InChIInChI=1S/C21H17N3OS/c26-18-8-5-6-16(14-18)15-21-23-22-20(25-21)11-10-17-7-1-2-9-19(17)24-12-3-4-13-24/h1-14,26H,15H2/b11-10+
InChIKeyAXZLYGUDOUVUNR-ZHACJKMWSA-N
MW359.45 g/mol
LogP4.91
Rot. Bonds5

About 3-[[5-[(E)-2-(2-pyrrol-1-ylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methyl]benzenethiol

3-[[5-[(E)-2-(2-pyrrol-1-ylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methyl]benzenethiol (PubChem CID 142316156) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-[[5-[(E)-2-(2-pyrrol-1-ylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methyl]benzenethiol.

Molecular Properties

Compound Name3-[[5-[(E)-2-(2-pyrrol-1-ylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methyl]benzenethiol
PubChem CID142316156
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name3-[[5-[(E)-2-(2-pyrrol-1-ylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methyl]benzenethiol
SMILESSc1cccc(Cc2nnc(/C=C/c3ccccc3-n3cccc3)o2)c1
InChIInChI=1S/C21H17N3OS/c26-18-8-5-6-16(14-18)15-21-23-22-20(25-21)11-10-17-7-1-2-9-19(17)24-12-3-4-13-24/h1-14,26H,15H2/b11-10+
InChIKeyAXZLYGUDOUVUNR-ZHACJKMWSA-N
XLogP4.91
TPSA43.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(E)-2-(2-pyrrol-1-ylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methyl]benzenethiol?
The IUPAC name of 3-[[5-[(E)-2-(2-pyrrol-1-ylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methyl]benzenethiol (CID 142316156) is 3-[[5-[(E)-2-(2-pyrrol-1-ylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methyl]benzenethiol.
What is the SMILES notation for 3-[[5-[(E)-2-(2-pyrrol-1-ylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methyl]benzenethiol?
The canonical SMILES for 3-[[5-[(E)-2-(2-pyrrol-1-ylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methyl]benzenethiol is Sc1cccc(Cc2nnc(/C=C/c3ccccc3-n3cccc3)o2)c1.
What is the InChIKey of 3-[[5-[(E)-2-(2-pyrrol-1-ylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methyl]benzenethiol?
The InChIKey is AXZLYGUDOUVUNR-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H17N3OS/c26-18-8-5-6-16(14-18)15-21-23-22-20(25-21)11-10-17-7-1-2-9-19(17)24-12-3-4-13-24/h1-14,26H,15H2/b11-10+.
What are the key properties of 3-[[5-[(E)-2-(2-pyrrol-1-ylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methyl]benzenethiol?
3-[[5-[(E)-2-(2-pyrrol-1-ylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methyl]benzenethiol has a molecular weight of 359.45 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(E)-2-(2-pyrrol-1-ylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methyl]benzenethiol is sourced from PubChem (CID 142316156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).