5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-3H-1,3,4-oxadiazole-2-thione

C16H12N4O2S — CID 25181321

IUPAC5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(-n2cnc3ccc(-c4n[nH]c(=S)o4)cc32)cc1
InChIInChI=1S/C16H12N4O2S/c1-21-12-5-3-11(4-6-12)20-9-17-13-7-2-10(8-14(13)20)15-18-19-16(23)22-15/h2-9H,1H3,(H,19,23)
InChIKeyQBVJMUOTMRYUKR-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.75
Rot. Bonds3

About 5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-3H-1,3,4-oxadiazole-2-thione

5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 25181321) has the molecular formula C16H12N4O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID25181321
Molecular FormulaC16H12N4O2S
Molecular Weight324.37 g/mol
Exact Mass324.07
IUPAC Name5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(-n2cnc3ccc(-c4n[nH]c(=S)o4)cc32)cc1
InChIInChI=1S/C16H12N4O2S/c1-21-12-5-3-11(4-6-12)20-9-17-13-7-2-10(8-14(13)20)15-18-19-16(23)22-15/h2-9H,1H3,(H,19,23)
InChIKeyQBVJMUOTMRYUKR-UHFFFAOYSA-N
XLogP3.75
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (CID 25181321) is 5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is COc1ccc(-n2cnc3ccc(-c4n[nH]c(=S)o4)cc32)cc1.
What is the InChIKey of 5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is QBVJMUOTMRYUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S/c1-21-12-5-3-11(4-6-12)20-9-17-13-7-2-10(8-14(13)20)15-18-19-16(23)22-15/h2-9H,1H3,(H,19,23).
What are the key properties of 5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 324.37 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 25181321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).