(Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile

C20H13N5O4S — CID 135760824

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile
SMILESN#C/C(=C(/O)CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H13N5O4S/c21-8-12(18-22-13-3-1-2-4-14(13)23-18)15(26)9-30-20-25-24-19(29-20)11-5-6-16-17(7-11)28-10-27-16/h1-7,26H,9-10H2,(H,22,23)/b15-12-
InChIKeyXVUROYOSNZYYHJ-QINSGFPZSA-N
MW419.42 g/mol
LogP3.93
Rot. Bonds5

About (Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile (PubChem CID 135760824) has the molecular formula C20H13N5O4S and a molecular weight of 419.42 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile
PubChem CID135760824
Molecular FormulaC20H13N5O4S
Molecular Weight419.42 g/mol
Exact Mass419.07
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile
SMILESN#C/C(=C(/O)CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H13N5O4S/c21-8-12(18-22-13-3-1-2-4-14(13)23-18)15(26)9-30-20-25-24-19(29-20)11-5-6-16-17(7-11)28-10-27-16/h1-7,26H,9-10H2,(H,22,23)/b15-12-
InChIKeyXVUROYOSNZYYHJ-QINSGFPZSA-N
XLogP3.93
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile with MolForge

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Related Compounds

(Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 135719855
2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile
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2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile
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2-(1H-benzimidazol-2-yl)-4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-3-hydroxybut-2-enenitrile
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(Z)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile
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2-(1,3-benzodioxol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole
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CID 2553663
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-cyanophenyl)acetamide
CID 2595466
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methylquinazolin-4-yl)sulfanylbut-2-enenitrile
CID 135417199
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-quinazolin-4-ylsulfanylbut-2-enenitrile
CID 5096884
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile
CID 3247481
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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile (CID 135760824) is (Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile is N#C/C(=C(/O)CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1nc2ccccc2[nH]1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile?
The InChIKey is XVUROYOSNZYYHJ-QINSGFPZSA-N. The full InChI is InChI=1S/C20H13N5O4S/c21-8-12(18-22-13-3-1-2-4-14(13)23-18)15(26)9-30-20-25-24-19(29-20)11-5-6-16-17(7-11)28-10-27-16/h1-7,26H,9-10H2,(H,22,23)/b15-12-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile has a molecular weight of 419.42 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 135760824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).