(E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenyl-4-phenylsulfanylbut-2-enenitrile

C23H17N3OS — CID 137220418

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenyl-4-phenylsulfanylbut-2-enenitrile
SMILESN#C/C(=C(\O)C(Sc1ccccc1)c1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H17N3OS/c24-15-18(23-25-19-13-7-8-14-20(19)26-23)21(27)22(16-9-3-1-4-10-16)28-17-11-5-2-6-12-17/h1-14,22,27H,(H,25,26)/b21-18+
InChIKeyKBKTVXUYHHTTGD-DYTRJAOYSA-N
MW383.48 g/mol
LogP5.89
Rot. Bonds5

About (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenyl-4-phenylsulfanylbut-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenyl-4-phenylsulfanylbut-2-enenitrile (PubChem CID 137220418) has the molecular formula C23H17N3OS and a molecular weight of 383.48 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenyl-4-phenylsulfanylbut-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenyl-4-phenylsulfanylbut-2-enenitrile
PubChem CID137220418
Molecular FormulaC23H17N3OS
Molecular Weight383.48 g/mol
Exact Mass383.11
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenyl-4-phenylsulfanylbut-2-enenitrile
SMILESN#C/C(=C(\O)C(Sc1ccccc1)c1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H17N3OS/c24-15-18(23-25-19-13-7-8-14-20(19)26-23)21(27)22(16-9-3-1-4-10-16)28-17-11-5-2-6-12-17/h1-14,22,27H,(H,25,26)/b21-18+
InChIKeyKBKTVXUYHHTTGD-DYTRJAOYSA-N
XLogP5.89
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.48
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[4-[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylphenyl]acetamide
CID 135798294
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-phenylsulfanylpropanoate
CID 135745293
(Z,4S)-2-(1H-benzimidazol-2-yl)-4-(2,4-dimethylphenyl)sulfanyl-3-hydroxypent-2-enenitrile
CID 135764347
(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pent-2-enenitrile
CID 135702789
2-(1H-benzimidazol-2-yl)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-hydroxypent-2-enenitrile
CID 137107148
(Z)-2-(1H-benzimidazol-2-yl)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-hydroxypent-2-enenitrile
CID 135858544
2-(1H-benzimidazol-2-yl)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-hydroxypent-2-enenitrile
CID 137106962
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylsulfanylacetate
CID 137300436
(4Z)-5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid
CID 135751947
5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid
CID 5154188
(Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]pent-2-enenitrile
CID 135721557
methyl 2-[4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylacetate
CID 137218009

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenyl-4-phenylsulfanylbut-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenyl-4-phenylsulfanylbut-2-enenitrile (CID 137220418) is (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenyl-4-phenylsulfanylbut-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenyl-4-phenylsulfanylbut-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenyl-4-phenylsulfanylbut-2-enenitrile is N#C/C(=C(\O)C(Sc1ccccc1)c1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenyl-4-phenylsulfanylbut-2-enenitrile?
The InChIKey is KBKTVXUYHHTTGD-DYTRJAOYSA-N. The full InChI is InChI=1S/C23H17N3OS/c24-15-18(23-25-19-13-7-8-14-20(19)26-23)21(27)22(16-9-3-1-4-10-16)28-17-11-5-2-6-12-17/h1-14,22,27H,(H,25,26)/b21-18+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenyl-4-phenylsulfanylbut-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenyl-4-phenylsulfanylbut-2-enenitrile has a molecular weight of 383.48 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenyl-4-phenylsulfanylbut-2-enenitrile is sourced from PubChem (CID 137220418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).