(Z)-4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile

C20H14BrN5O2S — CID 137258743

IUPAC(Z)-4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
SMILESCn1c(/C(C#N)=C(\O)CSc2nnc(-c3ccccc3Br)o2)nc2ccccc21
InChIInChI=1S/C20H14BrN5O2S/c1-26-16-9-5-4-8-15(16)23-18(26)13(10-22)17(27)11-29-20-25-24-19(28-20)12-6-2-3-7-14(12)21/h2-9,27H,11H2,1H3/b17-13-
InChIKeyLQOAQVMXIYZBMW-LGMDPLHJSA-N
MW468.34 g/mol
LogP4.97
Rot. Bonds5

About (Z)-4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile

(Z)-4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile (PubChem CID 137258743) has the molecular formula C20H14BrN5O2S and a molecular weight of 468.34 g/mol. Its IUPAC name is (Z)-4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
PubChem CID137258743
Molecular FormulaC20H14BrN5O2S
Molecular Weight468.34 g/mol
Exact Mass467.01
IUPAC Name(Z)-4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
SMILESCn1c(/C(C#N)=C(\O)CSc2nnc(-c3ccccc3Br)o2)nc2ccccc21
InChIInChI=1S/C20H14BrN5O2S/c1-26-16-9-5-4-8-15(16)23-18(26)13(10-22)17(27)11-29-20-25-24-19(28-20)12-6-2-3-7-14(12)21/h2-9,27H,11H2,1H3/b17-13-
InChIKeyLQOAQVMXIYZBMW-LGMDPLHJSA-N
XLogP4.97
TPSA100.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.34
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile
CID 135469822
2-(2-bromophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazole
CID 56734291
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enenitrile
CID 135766833
3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile
CID 137103733
4-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 137215298
3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4181267
(E)-4-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 137301020
(Z)-4-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 137317972
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 31101446
(Z)-4-(azepan-1-ium-1-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135678668
4-bromo-4,4-difluoro-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4702453
(Z)-4-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 137281077

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The IUPAC name of (Z)-4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile (CID 137258743) is (Z)-4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile.
What is the SMILES notation for (Z)-4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The canonical SMILES for (Z)-4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile is Cn1c(/C(C#N)=C(\O)CSc2nnc(-c3ccccc3Br)o2)nc2ccccc21.
What is the InChIKey of (Z)-4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The InChIKey is LQOAQVMXIYZBMW-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H14BrN5O2S/c1-26-16-9-5-4-8-15(16)23-18(26)13(10-22)17(27)11-29-20-25-24-19(28-20)12-6-2-3-7-14(12)21/h2-9,27H,11H2,1H3/b17-13-.
What are the key properties of (Z)-4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
(Z)-4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile has a molecular weight of 468.34 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile is sourced from PubChem (CID 137258743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).