4-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde

C12H9N3O2S — CID 115003475

IUPAC4-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde
SMILESCc1nc(-c2ccc3[nH]c(=O)[nH]c3c2)sc1C=O
InChIInChI=1S/C12H9N3O2S/c1-6-10(5-16)18-11(13-6)7-2-3-8-9(4-7)15-12(17)14-8/h2-5H,1H3,(H2,14,15,17)
InChIKeyAUKIQTMXVGBYNG-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.10
Rot. Bonds2

About 4-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde

4-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 115003475) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 4-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID115003475
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name4-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde
SMILESCc1nc(-c2ccc3[nH]c(=O)[nH]c3c2)sc1C=O
InChIInChI=1S/C12H9N3O2S/c1-6-10(5-16)18-11(13-6)7-2-3-8-9(4-7)15-12(17)14-8/h2-5H,1H3,(H2,14,15,17)
InChIKeyAUKIQTMXVGBYNG-UHFFFAOYSA-N
XLogP2.10
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.10
H-Bond Donors ≤ 52
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 4-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde (CID 115003475) is 4-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde is Cc1nc(-c2ccc3[nH]c(=O)[nH]c3c2)sc1C=O.
What is the InChIKey of 4-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is AUKIQTMXVGBYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c1-6-10(5-16)18-11(13-6)7-2-3-8-9(4-7)15-12(17)14-8/h2-5H,1H3,(H2,14,15,17).
What are the key properties of 4-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde?
4-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 259.29 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 115003475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).