5-chloro-6-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione

C11H8ClFN4OS — CID 106405596

IUPAC5-chloro-6-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
SMILESFc1cc2[nH]c(=S)n(CCc3ncno3)c2cc1Cl
InChIInChI=1S/C11H8ClFN4OS/c12-6-3-9-8(4-7(6)13)16-11(19)17(9)2-1-10-14-5-15-18-10/h3-5H,1-2H2,(H,16,19)
InChIKeyJZJDFLRNPCZARK-UHFFFAOYSA-N
MW298.73 g/mol
LogP3.12
Rot. Bonds3

About 5-chloro-6-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione

5-chloro-6-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 106405596) has the molecular formula C11H8ClFN4OS and a molecular weight of 298.73 g/mol. Its IUPAC name is 5-chloro-6-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-6-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID106405596
Molecular FormulaC11H8ClFN4OS
Molecular Weight298.73 g/mol
Exact Mass298.01
IUPAC Name5-chloro-6-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
SMILESFc1cc2[nH]c(=S)n(CCc3ncno3)c2cc1Cl
InChIInChI=1S/C11H8ClFN4OS/c12-6-3-9-8(4-7(6)13)16-11(19)17(9)2-1-10-14-5-15-18-10/h3-5H,1-2H2,(H,16,19)
InChIKeyJZJDFLRNPCZARK-UHFFFAOYSA-N
XLogP3.12
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-6-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-6-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione (CID 106405596) is 5-chloro-6-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-6-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-6-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione is Fc1cc2[nH]c(=S)n(CCc3ncno3)c2cc1Cl.
What is the InChIKey of 5-chloro-6-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is JZJDFLRNPCZARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN4OS/c12-6-3-9-8(4-7(6)13)16-11(19)17(9)2-1-10-14-5-15-18-10/h3-5H,1-2H2,(H,16,19).
What are the key properties of 5-chloro-6-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione?
5-chloro-6-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 298.73 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 106405596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).