2-[[5-(2-aminophenyl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetaldehyde

C15H12ClN3OS — CID 88911306

IUPAC2-[[5-(2-aminophenyl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetaldehyde
SMILESNc1ccccc1-c1cc2nc(SCC=O)[nH]c2cc1Cl
InChIInChI=1S/C15H12ClN3OS/c16-11-8-14-13(18-15(19-14)21-6-5-20)7-10(11)9-3-1-2-4-12(9)17/h1-5,7-8H,6,17H2,(H,18,19)
InChIKeySEGWGBVAZPAIMU-UHFFFAOYSA-N
MW317.80 g/mol
LogP3.76
Rot. Bonds4

About 2-[[5-(2-aminophenyl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetaldehyde

2-[[5-(2-aminophenyl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetaldehyde (PubChem CID 88911306) has the molecular formula C15H12ClN3OS and a molecular weight of 317.80 g/mol. Its IUPAC name is 2-[[5-(2-aminophenyl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetaldehyde.

Molecular Properties

Compound Name2-[[5-(2-aminophenyl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetaldehyde
PubChem CID88911306
Molecular FormulaC15H12ClN3OS
Molecular Weight317.80 g/mol
Exact Mass317.04
IUPAC Name2-[[5-(2-aminophenyl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetaldehyde
SMILESNc1ccccc1-c1cc2nc(SCC=O)[nH]c2cc1Cl
InChIInChI=1S/C15H12ClN3OS/c16-11-8-14-13(18-15(19-14)21-6-5-20)7-10(11)9-3-1-2-4-12(9)17/h1-5,7-8H,6,17H2,(H,18,19)
InChIKeySEGWGBVAZPAIMU-UHFFFAOYSA-N
XLogP3.76
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-aminophenyl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetaldehyde?
The IUPAC name of 2-[[5-(2-aminophenyl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetaldehyde (CID 88911306) is 2-[[5-(2-aminophenyl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetaldehyde.
What is the SMILES notation for 2-[[5-(2-aminophenyl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetaldehyde?
The canonical SMILES for 2-[[5-(2-aminophenyl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetaldehyde is Nc1ccccc1-c1cc2nc(SCC=O)[nH]c2cc1Cl.
What is the InChIKey of 2-[[5-(2-aminophenyl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetaldehyde?
The InChIKey is SEGWGBVAZPAIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3OS/c16-11-8-14-13(18-15(19-14)21-6-5-20)7-10(11)9-3-1-2-4-12(9)17/h1-5,7-8H,6,17H2,(H,18,19).
What are the key properties of 2-[[5-(2-aminophenyl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetaldehyde?
2-[[5-(2-aminophenyl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetaldehyde has a molecular weight of 317.80 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-aminophenyl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetaldehyde is sourced from PubChem (CID 88911306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).