2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile

C19H15N5OS — CID 3247481

IUPAC2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile
SMILESCn1c(SCC(O)=C(C#N)c2nc3ccccc3[nH]2)nc2ccccc21
InChIInChI=1S/C19H15N5OS/c1-24-16-9-5-4-8-15(16)23-19(24)26-11-17(25)12(10-20)18-21-13-6-2-3-7-14(13)22-18/h2-9,25H,11H2,1H3,(H,21,22)
InChIKeySLFJCOKSQYGNPJ-UHFFFAOYSA-N
MW361.43 g/mol
LogP4.03
Rot. Bonds4

About 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile (PubChem CID 3247481) has the molecular formula C19H15N5OS and a molecular weight of 361.43 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile
PubChem CID3247481
Molecular FormulaC19H15N5OS
Molecular Weight361.43 g/mol
Exact Mass361.10
IUPAC Name2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile
SMILESCn1c(SCC(O)=C(C#N)c2nc3ccccc3[nH]2)nc2ccccc21
InChIInChI=1S/C19H15N5OS/c1-24-16-9-5-4-8-15(16)23-19(24)26-11-17(25)12(10-20)18-21-13-6-2-3-7-14(13)22-18/h2-9,25H,11H2,1H3,(H,21,22)
InChIKeySLFJCOKSQYGNPJ-UHFFFAOYSA-N
XLogP4.03
TPSA90.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylbut-2-enenitrile
CID 3253049
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylbut-2-enenitrile
CID 135485056
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile
CID 2408162
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile
CID 135745347
2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile
CID 3511394
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methylquinazolin-4-yl)sulfanylbut-2-enenitrile
CID 135417199
(Z)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile
CID 135838294
2-(1H-benzimidazol-2-yl)-4-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-3-hydroxybut-2-enenitrile
CID 4036503
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile
CID 4687187
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-quinazolin-4-ylsulfanylbut-2-enenitrile
CID 5096884
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile
CID 135571840
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile
CID 135736338

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile (CID 3247481) is 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile is Cn1c(SCC(O)=C(C#N)c2nc3ccccc3[nH]2)nc2ccccc21.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile?
The InChIKey is SLFJCOKSQYGNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5OS/c1-24-16-9-5-4-8-15(16)23-19(24)26-11-17(25)12(10-20)18-21-13-6-2-3-7-14(13)22-18/h2-9,25H,11H2,1H3,(H,21,22).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile has a molecular weight of 361.43 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile is sourced from PubChem (CID 3247481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).