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

C11H8ClFN4OS — CID 106405601

IUPAC6-chloro-5-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Cl)[nH]c(=S)n2CCc1ncno1
InChIInChI=1S/C11H8ClFN4OS/c12-6-3-8-9(4-7(6)13)17(11(19)16-8)2-1-10-14-5-15-18-10/h3-5H,1-2H2,(H,16,19)
InChIKeyZBQHFYAOGAJPQU-UHFFFAOYSA-N
MW298.73 g/mol
LogP3.12
Rot. Bonds3

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

6-chloro-5-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 106405601) has the molecular formula C11H8ClFN4OS and a molecular weight of 298.73 g/mol. Its IUPAC name is 6-chloro-5-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-5-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID106405601
Molecular FormulaC11H8ClFN4OS
Molecular Weight298.73 g/mol
Exact Mass298.01
IUPAC Name6-chloro-5-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Cl)[nH]c(=S)n2CCc1ncno1
InChIInChI=1S/C11H8ClFN4OS/c12-6-3-8-9(4-7(6)13)17(11(19)16-8)2-1-10-14-5-15-18-10/h3-5H,1-2H2,(H,16,19)
InChIKeyZBQHFYAOGAJPQU-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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Related Compounds

5-chloro-6-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106405596
6-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 114184744
6-chloro-5-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 66078864
6-chloro-5-fluoro-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 103008272
6-chloro-5-fluoro-3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 66078623
5-chloro-6-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419409
6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione
CID 115569113
6-chloro-5-fluoro-1-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzimidazol-2-amine
CID 106406198
6-chloro-3-(2-cyclopropylethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66077899
6-chloro-3-(2,2-difluoroethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 115407761
6-chloro-5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione
CID 66079048
6-chloro-5-fluoro-3-(2-methylsulfinylethyl)-1H-benzimidazole-2-thione
CID 113480185

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-5-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione (CID 106405601) is 6-chloro-5-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-5-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-5-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione is Fc1cc2c(cc1Cl)[nH]c(=S)n2CCc1ncno1.
What is the InChIKey of 6-chloro-5-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is ZBQHFYAOGAJPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN4OS/c12-6-3-8-9(4-7(6)13)17(11(19)16-8)2-1-10-14-5-15-18-10/h3-5H,1-2H2,(H,16,19).
What are the key properties of 6-chloro-5-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione?
6-chloro-5-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 6-chloro-5-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 106405601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).