2-[[5-(1H-benzimidazol-2-ylsulfanyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone bromide

C17H11BrClN4O2S2- — CID 21176561

IUPAC2-[[5-(1H-benzimidazol-2-ylsulfanyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone bromide
SMILESO=C(CSc1nnc(Sc2nc3ccccc3[nH]2)o1)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C17H11ClN4O2S2.BrH/c18-11-7-5-10(6-8-11)14(23)9-25-16-21-22-17(24-16)26-15-19-12-3-1-2-4-13(12)20-15;/h1-8H,9H2,(H,19,20);1H/p-1
InChIKeyLFDLCSJWMJRWIM-UHFFFAOYSA-M
MW482.79 g/mol
LogP1.73
Rot. Bonds6

About 2-[[5-(1H-benzimidazol-2-ylsulfanyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone bromide

2-[[5-(1H-benzimidazol-2-ylsulfanyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone bromide (PubChem CID 21176561) has the molecular formula C17H11BrClN4O2S2- and a molecular weight of 482.79 g/mol. Its IUPAC name is 2-[[5-(1H-benzimidazol-2-ylsulfanyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone bromide.

Molecular Properties

Compound Name2-[[5-(1H-benzimidazol-2-ylsulfanyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone bromide
PubChem CID21176561
Molecular FormulaC17H11BrClN4O2S2-
Molecular Weight482.79 g/mol
Exact Mass480.92
IUPAC Name2-[[5-(1H-benzimidazol-2-ylsulfanyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone bromide
SMILESO=C(CSc1nnc(Sc2nc3ccccc3[nH]2)o1)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C17H11ClN4O2S2.BrH/c18-11-7-5-10(6-8-11)14(23)9-25-16-21-22-17(24-16)26-15-19-12-3-1-2-4-13(12)20-15;/h1-8H,9H2,(H,19,20);1H/p-1
InChIKeyLFDLCSJWMJRWIM-UHFFFAOYSA-M
XLogP1.73
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.79
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dichlorophenyl)ethanone
CID 747420
2-(1H-benzimidazol-2-ylsulfanyl)-1-(3-chlorophenyl)ethanone
CID 43218263
2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dichlorophenyl)ethanone;hydrobromide
CID 2828877
1-(4-chlorophenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 3874267
2-[[5-[4-(1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 139210793
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-chlorophenyl)ethanone
CID 854782
1-(4-chlorophenyl)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 854784
2-(1H-benzimidazol-2-ylsulfanyl)-1-(2-fluorophenyl)ethanone
CID 2436081
2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,5-difluorophenyl)ethanone
CID 43218350
2-(1H-benzimidazol-2-ylsulfanyl)-1-(1-benzofuran-2-yl)ethanone
CID 2335628
2-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone;hydrochloride
CID 22694254
2-(1H-benzimidazol-2-ylsulfanyl)-1-(9H-fluoren-3-yl)ethanone
CID 2420704

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1H-benzimidazol-2-ylsulfanyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone bromide?
The IUPAC name of 2-[[5-(1H-benzimidazol-2-ylsulfanyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone bromide (CID 21176561) is 2-[[5-(1H-benzimidazol-2-ylsulfanyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone bromide.
What is the SMILES notation for 2-[[5-(1H-benzimidazol-2-ylsulfanyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone bromide?
The canonical SMILES for 2-[[5-(1H-benzimidazol-2-ylsulfanyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone bromide is O=C(CSc1nnc(Sc2nc3ccccc3[nH]2)o1)c1ccc(Cl)cc1.[Br-].
What is the InChIKey of 2-[[5-(1H-benzimidazol-2-ylsulfanyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone bromide?
The InChIKey is LFDLCSJWMJRWIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H11ClN4O2S2.BrH/c18-11-7-5-10(6-8-11)14(23)9-25-16-21-22-17(24-16)26-15-19-12-3-1-2-4-13(12)20-15;/h1-8H,9H2,(H,19,20);1H/p-1.
What are the key properties of 2-[[5-(1H-benzimidazol-2-ylsulfanyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone bromide?
2-[[5-(1H-benzimidazol-2-ylsulfanyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone bromide has a molecular weight of 482.79 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1H-benzimidazol-2-ylsulfanyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone bromide is sourced from PubChem (CID 21176561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).