(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile

C18H15N3OS — CID 135469822

IUPAC(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile
SMILESCn1c(/C(C#N)=C(\O)CSc2ccccc2)nc2ccccc21
InChIInChI=1S/C18H15N3OS/c1-21-16-10-6-5-9-15(16)20-18(21)14(11-19)17(22)12-23-13-7-3-2-4-8-13/h2-10,22H,12H2,1H3/b17-14-
InChIKeyORTLFBGSNIWFKZ-VKAVYKQESA-N
MW321.41 g/mol
LogP4.16
Rot. Bonds4

About (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile

(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile (PubChem CID 135469822) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile
PubChem CID135469822
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile
SMILESCn1c(/C(C#N)=C(\O)CSc2ccccc2)nc2ccccc21
InChIInChI=1S/C18H15N3OS/c1-21-16-10-6-5-9-15(16)20-18(21)14(11-19)17(22)12-23-13-7-3-2-4-8-13/h2-10,22H,12H2,1H3/b17-14-
InChIKeyORTLFBGSNIWFKZ-VKAVYKQESA-N
XLogP4.16
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] (2S)-2-phenylsulfanylpropanoate
CID 135774616
3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4181267
(Z)-4-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 137317972
3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile
CID 137103733
(Z)-4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 137258743
(Z)-4-(azepan-1-ium-1-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135678668
3-hydroxy-4-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enenitrile
CID 5051221
(Z)-4-(N-ethylanilino)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135678661
4-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 137215298
(E)-4-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 137317961
(Z)-4-[cyclohexyl(methyl)amino]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135678667
4-bromo-4,4-difluoro-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4702453

Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile?
The IUPAC name of (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile (CID 135469822) is (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile.
What is the SMILES notation for (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile?
The canonical SMILES for (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile is Cn1c(/C(C#N)=C(\O)CSc2ccccc2)nc2ccccc21.
What is the InChIKey of (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile?
The InChIKey is ORTLFBGSNIWFKZ-VKAVYKQESA-N. The full InChI is InChI=1S/C18H15N3OS/c1-21-16-10-6-5-9-15(16)20-18(21)14(11-19)17(22)12-23-13-7-3-2-4-8-13/h2-10,22H,12H2,1H3/b17-14-.
What are the key properties of (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile?
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile has a molecular weight of 321.41 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile is sourced from PubChem (CID 135469822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).