2-(2-pyridin-2-ylphenyl)sulfanyl-3H-benzimidazole-5-carbaldehyde

C19H13N3OS — CID 19866698

IUPAC2-(2-pyridin-2-ylphenyl)sulfanyl-3H-benzimidazole-5-carbaldehyde
SMILESO=Cc1ccc2nc(Sc3ccccc3-c3ccccn3)[nH]c2c1
InChIInChI=1S/C19H13N3OS/c23-12-13-8-9-16-17(11-13)22-19(21-16)24-18-7-2-1-5-14(18)15-6-3-4-10-20-15/h1-12H,(H,21,22)
InChIKeyHFMZWFNYSUCZIY-UHFFFAOYSA-N
MW331.40 g/mol
LogP4.59
Rot. Bonds4

About 2-(2-pyridin-2-ylphenyl)sulfanyl-3H-benzimidazole-5-carbaldehyde

2-(2-pyridin-2-ylphenyl)sulfanyl-3H-benzimidazole-5-carbaldehyde (PubChem CID 19866698) has the molecular formula C19H13N3OS and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-(2-pyridin-2-ylphenyl)sulfanyl-3H-benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(2-pyridin-2-ylphenyl)sulfanyl-3H-benzimidazole-5-carbaldehyde
PubChem CID19866698
Molecular FormulaC19H13N3OS
Molecular Weight331.40 g/mol
Exact Mass331.08
IUPAC Name2-(2-pyridin-2-ylphenyl)sulfanyl-3H-benzimidazole-5-carbaldehyde
SMILESO=Cc1ccc2nc(Sc3ccccc3-c3ccccn3)[nH]c2c1
InChIInChI=1S/C19H13N3OS/c23-12-13-8-9-16-17(11-13)22-19(21-16)24-18-7-2-1-5-14(18)15-6-3-4-10-20-15/h1-12H,(H,21,22)
InChIKeyHFMZWFNYSUCZIY-UHFFFAOYSA-N
XLogP4.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-2-ylphenyl)sulfanyl-3H-benzimidazole-5-carbaldehyde?
The IUPAC name of 2-(2-pyridin-2-ylphenyl)sulfanyl-3H-benzimidazole-5-carbaldehyde (CID 19866698) is 2-(2-pyridin-2-ylphenyl)sulfanyl-3H-benzimidazole-5-carbaldehyde.
What is the SMILES notation for 2-(2-pyridin-2-ylphenyl)sulfanyl-3H-benzimidazole-5-carbaldehyde?
The canonical SMILES for 2-(2-pyridin-2-ylphenyl)sulfanyl-3H-benzimidazole-5-carbaldehyde is O=Cc1ccc2nc(Sc3ccccc3-c3ccccn3)[nH]c2c1.
What is the InChIKey of 2-(2-pyridin-2-ylphenyl)sulfanyl-3H-benzimidazole-5-carbaldehyde?
The InChIKey is HFMZWFNYSUCZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3OS/c23-12-13-8-9-16-17(11-13)22-19(21-16)24-18-7-2-1-5-14(18)15-6-3-4-10-20-15/h1-12H,(H,21,22).
What are the key properties of 2-(2-pyridin-2-ylphenyl)sulfanyl-3H-benzimidazole-5-carbaldehyde?
2-(2-pyridin-2-ylphenyl)sulfanyl-3H-benzimidazole-5-carbaldehyde has a molecular weight of 331.40 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-2-ylphenyl)sulfanyl-3H-benzimidazole-5-carbaldehyde is sourced from PubChem (CID 19866698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).