[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate

C20H16N6O5S2 — CID 2433379

IUPAC[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
SMILESC[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCC(O)=C(C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H16N6O5S2/c1-11(26-33(29,30)17-8-4-7-15-18(17)25-32-24-15)20(28)31-10-16(27)12(9-21)19-22-13-5-2-3-6-14(13)23-19/h2-8,11,26-27H,10H2,1H3,(H,22,23)/t11-/m0/s1
InChIKeyXPLHUUJRTWEBEA-NSHDSACASA-N
MW484.52 g/mol
LogP2.27
Rot. Bonds7

About [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate (PubChem CID 2433379) has the molecular formula C20H16N6O5S2 and a molecular weight of 484.52 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
PubChem CID2433379
Molecular FormulaC20H16N6O5S2
Molecular Weight484.52 g/mol
Exact Mass484.06
IUPAC Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
SMILESC[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCC(O)=C(C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H16N6O5S2/c1-11(26-33(29,30)17-8-4-7-15-18(17)25-32-24-15)20(28)31-10-16(27)12(9-21)19-22-13-5-2-3-6-14(13)23-19/h2-8,11,26-27H,10H2,1H3,(H,22,23)/t11-/m0/s1
InChIKeyXPLHUUJRTWEBEA-NSHDSACASA-N
XLogP2.27
TPSA170.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 4269336
benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2399113
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-phenylsulfanylpropanoate
CID 135745293
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylbutanoate
CID 135719889
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylbutanoate
CID 4010403
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methylthiophene-2-carboxylate
CID 135466317
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
CID 135931461
(2,6-dichlorophenyl)methyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2421040
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 136679198
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,6-dimethylphenoxy)acetate
CID 135466150
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate
CID 135474062

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate?
The IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate (CID 2433379) is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate is C[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCC(O)=C(C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate?
The InChIKey is XPLHUUJRTWEBEA-NSHDSACASA-N. The full InChI is InChI=1S/C20H16N6O5S2/c1-11(26-33(29,30)17-8-4-7-15-18(17)25-32-24-15)20(28)31-10-16(27)12(9-21)19-22-13-5-2-3-6-14(13)23-19/h2-8,11,26-27H,10H2,1H3,(H,22,23)/t11-/m0/s1.
What are the key properties of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate?
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate has a molecular weight of 484.52 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate is sourced from PubChem (CID 2433379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).