1-(benzimidazol-1-yl)-2-[[2-(benzimidazol-1-yl)-2-oxoethyl]sulfanylmethylsulfanyl]ethanone

C19H16N4O2S2 — CID 3845970

IUPAC1-(benzimidazol-1-yl)-2-[[2-(benzimidazol-1-yl)-2-oxoethyl]sulfanylmethylsulfanyl]ethanone
SMILESO=C(CSCSCC(=O)n1cnc2ccccc21)n1cnc2ccccc21
InChIInChI=1S/C19H16N4O2S2/c24-18(22-11-20-14-5-1-3-7-16(14)22)9-26-13-27-10-19(25)23-12-21-15-6-2-4-8-17(15)23/h1-8,11-12H,9-10,13H2
InChIKeyNSPJHJJQCDUZPJ-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.79
Rot. Bonds6

About 1-(benzimidazol-1-yl)-2-[[2-(benzimidazol-1-yl)-2-oxoethyl]sulfanylmethylsulfanyl]ethanone

1-(benzimidazol-1-yl)-2-[[2-(benzimidazol-1-yl)-2-oxoethyl]sulfanylmethylsulfanyl]ethanone (PubChem CID 3845970) has the molecular formula C19H16N4O2S2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-(benzimidazol-1-yl)-2-[[2-(benzimidazol-1-yl)-2-oxoethyl]sulfanylmethylsulfanyl]ethanone.

Molecular Properties

Compound Name1-(benzimidazol-1-yl)-2-[[2-(benzimidazol-1-yl)-2-oxoethyl]sulfanylmethylsulfanyl]ethanone
PubChem CID3845970
Molecular FormulaC19H16N4O2S2
Molecular Weight396.50 g/mol
Exact Mass396.07
IUPAC Name1-(benzimidazol-1-yl)-2-[[2-(benzimidazol-1-yl)-2-oxoethyl]sulfanylmethylsulfanyl]ethanone
SMILESO=C(CSCSCC(=O)n1cnc2ccccc21)n1cnc2ccccc21
InChIInChI=1S/C19H16N4O2S2/c24-18(22-11-20-14-5-1-3-7-16(14)22)9-26-13-27-10-19(25)23-12-21-15-6-2-4-8-17(15)23/h1-8,11-12H,9-10,13H2
InChIKeyNSPJHJJQCDUZPJ-UHFFFAOYSA-N
XLogP3.79
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzimidazol-1-yl)-2-[[2-(benzimidazol-1-yl)-2-oxoethyl]sulfanylmethylsulfanyl]ethanone?
The IUPAC name of 1-(benzimidazol-1-yl)-2-[[2-(benzimidazol-1-yl)-2-oxoethyl]sulfanylmethylsulfanyl]ethanone (CID 3845970) is 1-(benzimidazol-1-yl)-2-[[2-(benzimidazol-1-yl)-2-oxoethyl]sulfanylmethylsulfanyl]ethanone.
What is the SMILES notation for 1-(benzimidazol-1-yl)-2-[[2-(benzimidazol-1-yl)-2-oxoethyl]sulfanylmethylsulfanyl]ethanone?
The canonical SMILES for 1-(benzimidazol-1-yl)-2-[[2-(benzimidazol-1-yl)-2-oxoethyl]sulfanylmethylsulfanyl]ethanone is O=C(CSCSCC(=O)n1cnc2ccccc21)n1cnc2ccccc21.
What is the InChIKey of 1-(benzimidazol-1-yl)-2-[[2-(benzimidazol-1-yl)-2-oxoethyl]sulfanylmethylsulfanyl]ethanone?
The InChIKey is NSPJHJJQCDUZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S2/c24-18(22-11-20-14-5-1-3-7-16(14)22)9-26-13-27-10-19(25)23-12-21-15-6-2-4-8-17(15)23/h1-8,11-12H,9-10,13H2.
What are the key properties of 1-(benzimidazol-1-yl)-2-[[2-(benzimidazol-1-yl)-2-oxoethyl]sulfanylmethylsulfanyl]ethanone?
1-(benzimidazol-1-yl)-2-[[2-(benzimidazol-1-yl)-2-oxoethyl]sulfanylmethylsulfanyl]ethanone has a molecular weight of 396.50 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzimidazol-1-yl)-2-[[2-(benzimidazol-1-yl)-2-oxoethyl]sulfanylmethylsulfanyl]ethanone is sourced from PubChem (CID 3845970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).