2-[2-oxo-3-(1,3-thiazol-2-yl)benzimidazol-1-yl]acetaldehyde

C12H9N3O2S — CID 58710653

IUPAC2-[2-oxo-3-(1,3-thiazol-2-yl)benzimidazol-1-yl]acetaldehyde
SMILESO=CCn1c(=O)n(-c2nccs2)c2ccccc21
InChIInChI=1S/C12H9N3O2S/c16-7-6-14-9-3-1-2-4-10(9)15(12(14)17)11-13-5-8-18-11/h1-5,7-8H,6H2
InChIKeyVETFWVHFCMZTCD-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.45
Rot. Bonds3

About 2-[2-oxo-3-(1,3-thiazol-2-yl)benzimidazol-1-yl]acetaldehyde

2-[2-oxo-3-(1,3-thiazol-2-yl)benzimidazol-1-yl]acetaldehyde (PubChem CID 58710653) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-[2-oxo-3-(1,3-thiazol-2-yl)benzimidazol-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-oxo-3-(1,3-thiazol-2-yl)benzimidazol-1-yl]acetaldehyde
PubChem CID58710653
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name2-[2-oxo-3-(1,3-thiazol-2-yl)benzimidazol-1-yl]acetaldehyde
SMILESO=CCn1c(=O)n(-c2nccs2)c2ccccc21
InChIInChI=1S/C12H9N3O2S/c16-7-6-14-9-3-1-2-4-10(9)15(12(14)17)11-13-5-8-18-11/h1-5,7-8H,6H2
InChIKeyVETFWVHFCMZTCD-UHFFFAOYSA-N
XLogP1.45
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-oxo-3-(1,3-thiazol-2-yl)benzimidazol-1-yl]acetaldehyde?
The IUPAC name of 2-[2-oxo-3-(1,3-thiazol-2-yl)benzimidazol-1-yl]acetaldehyde (CID 58710653) is 2-[2-oxo-3-(1,3-thiazol-2-yl)benzimidazol-1-yl]acetaldehyde.
What is the SMILES notation for 2-[2-oxo-3-(1,3-thiazol-2-yl)benzimidazol-1-yl]acetaldehyde?
The canonical SMILES for 2-[2-oxo-3-(1,3-thiazol-2-yl)benzimidazol-1-yl]acetaldehyde is O=CCn1c(=O)n(-c2nccs2)c2ccccc21.
What is the InChIKey of 2-[2-oxo-3-(1,3-thiazol-2-yl)benzimidazol-1-yl]acetaldehyde?
The InChIKey is VETFWVHFCMZTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c16-7-6-14-9-3-1-2-4-10(9)15(12(14)17)11-13-5-8-18-11/h1-5,7-8H,6H2.
What are the key properties of 2-[2-oxo-3-(1,3-thiazol-2-yl)benzimidazol-1-yl]acetaldehyde?
2-[2-oxo-3-(1,3-thiazol-2-yl)benzimidazol-1-yl]acetaldehyde has a molecular weight of 259.29 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-3-(1,3-thiazol-2-yl)benzimidazol-1-yl]acetaldehyde is sourced from PubChem (CID 58710653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).