2-(1H-benzimidazol-2-yl)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-hydroxypent-2-enenitrile

C20H15F2N5OS — CID 137106962

IUPAC2-(1H-benzimidazol-2-yl)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-hydroxypent-2-enenitrile
SMILESCC(Sc1nc2ccccc2n1C(F)F)C(O)=C(C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H15F2N5OS/c1-11(29-20-26-15-8-4-5-9-16(15)27(20)19(21)22)17(28)12(10-23)18-24-13-6-2-3-7-14(13)25-18/h2-9,11,19,28H,1H3,(H,24,25)
InChIKeyXHFCGQBNEFHGNI-UHFFFAOYSA-N
MW411.44 g/mol
LogP5.28
Rot. Bonds5

About 2-(1H-benzimidazol-2-yl)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-hydroxypent-2-enenitrile

2-(1H-benzimidazol-2-yl)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-hydroxypent-2-enenitrile (PubChem CID 137106962) has the molecular formula C20H15F2N5OS and a molecular weight of 411.44 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-hydroxypent-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-hydroxypent-2-enenitrile
PubChem CID137106962
Molecular FormulaC20H15F2N5OS
Molecular Weight411.44 g/mol
Exact Mass411.10
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-hydroxypent-2-enenitrile
SMILESCC(Sc1nc2ccccc2n1C(F)F)C(O)=C(C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H15F2N5OS/c1-11(29-20-26-15-8-4-5-9-16(15)27(20)19(21)22)17(28)12(10-23)18-24-13-6-2-3-7-14(13)25-18/h2-9,11,19,28H,1H3,(H,24,25)
InChIKeyXHFCGQBNEFHGNI-UHFFFAOYSA-N
XLogP5.28
TPSA90.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.44
LogP ≤ 55.28
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

(Z)-2-(1H-benzimidazol-2-yl)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-hydroxypent-2-enenitrile
CID 135858544
(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
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]pent-2-enenitrile
CID 137309150
(Z)-2-(1H-benzimidazol-2-yl)-4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile
CID 137317936
(Z)-2-(1H-benzimidazol-2-yl)-4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-hydroxypent-2-enenitrile
CID 135883993
(Z)-2-(1H-benzimidazol-2-yl)-4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-3-hydroxypent-2-enenitrile
CID 137294611
(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pent-2-enenitrile
CID 135702789
(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)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile
CID 135702721
2-(1H-benzimidazol-2-yl)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-hydroxypent-2-enenitrile
CID 137107148
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile
CID 3247481
N-[4-[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylphenyl]acetamide
CID 135798294

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-hydroxypent-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-hydroxypent-2-enenitrile (CID 137106962) is 2-(1H-benzimidazol-2-yl)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-hydroxypent-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-hydroxypent-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-hydroxypent-2-enenitrile is CC(Sc1nc2ccccc2n1C(F)F)C(O)=C(C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-hydroxypent-2-enenitrile?
The InChIKey is XHFCGQBNEFHGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5OS/c1-11(29-20-26-15-8-4-5-9-16(15)27(20)19(21)22)17(28)12(10-23)18-24-13-6-2-3-7-14(13)25-18/h2-9,11,19,28H,1H3,(H,24,25).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-hydroxypent-2-enenitrile?
2-(1H-benzimidazol-2-yl)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-hydroxypent-2-enenitrile has a molecular weight of 411.44 g/mol, XLogP of 5.28, 5 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)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-hydroxypent-2-enenitrile is sourced from PubChem (CID 137106962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).