2-(1H-benzimidazol-2-yl)-4-[[5-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanenitrile

C24H16N8O2S3 — CID 4829491

IUPAC2-(1H-benzimidazol-2-yl)-4-[[5-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanenitrile
SMILESN#CC(C(=O)CSc1nnc(SCC(=O)C(C#N)c2nc3ccccc3[nH]2)s1)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H16N8O2S3/c25-9-13(21-27-15-5-1-2-6-16(15)28-21)19(33)11-35-23-31-32-24(37-23)36-12-20(34)14(10-26)22-29-17-7-3-4-8-18(17)30-22/h1-8,13-14H,11-12H2,(H,27,28)(H,29,30)
InChIKeyBVLWQVGYHFJNIO-UHFFFAOYSA-N
MW544.65 g/mol
LogP4.23
Rot. Bonds10

About 2-(1H-benzimidazol-2-yl)-4-[[5-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanenitrile

2-(1H-benzimidazol-2-yl)-4-[[5-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanenitrile (PubChem CID 4829491) has the molecular formula C24H16N8O2S3 and a molecular weight of 544.65 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[[5-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[[5-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanenitrile
PubChem CID4829491
Molecular FormulaC24H16N8O2S3
Molecular Weight544.65 g/mol
Exact Mass544.06
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[[5-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanenitrile
SMILESN#CC(C(=O)CSc1nnc(SCC(=O)C(C#N)c2nc3ccccc3[nH]2)s1)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H16N8O2S3/c25-9-13(21-27-15-5-1-2-6-16(15)28-21)19(33)11-35-23-31-32-24(37-23)36-12-20(34)14(10-26)22-29-17-7-3-4-8-18(17)30-22/h1-8,13-14H,11-12H2,(H,27,28)(H,29,30)
InChIKeyBVLWQVGYHFJNIO-UHFFFAOYSA-N
XLogP4.23
TPSA164.86 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-(1H-benzimidazol-2-yl)-4-[[5-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanenitrile with MolForge

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Related Compounds

2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-oxobutanenitrile
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(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
CID 51574329
4-[[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanylmethyl]benzonitrile
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2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 4157814
2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
CID 47108252
(2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile
CID 2376701
(2S)-2-(1H-benzimidazol-2-yl)-5-(2-methoxyphenoxy)-3-oxopentanenitrile
CID 40633292
N-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]-2-phenylacetamide
CID 71896665
2-(1H-benzimidazol-2-yl)-4-(4-methoxyphenyl)-3-oxobutanenitrile
CID 86977594
[(3R)-3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] morpholine-4-carbodithioate
CID 6996163
N-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]-N-methylbenzamide
CID 86981705

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[[5-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[[5-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanenitrile (CID 4829491) is 2-(1H-benzimidazol-2-yl)-4-[[5-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[[5-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[[5-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanenitrile is N#CC(C(=O)CSc1nnc(SCC(=O)C(C#N)c2nc3ccccc3[nH]2)s1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[[5-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanenitrile?
The InChIKey is BVLWQVGYHFJNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N8O2S3/c25-9-13(21-27-15-5-1-2-6-16(15)28-21)19(33)11-35-23-31-32-24(37-23)36-12-20(34)14(10-26)22-29-17-7-3-4-8-18(17)30-22/h1-8,13-14H,11-12H2,(H,27,28)(H,29,30).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[[5-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanenitrile?
2-(1H-benzimidazol-2-yl)-4-[[5-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanenitrile has a molecular weight of 544.65 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-[[5-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanenitrile is sourced from PubChem (CID 4829491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).