4-(3H-benzimidazol-5-yl)-5-methyl-1,3-thiazole-2-carbaldehyde

C12H9N3OS — CID 116867298

IUPAC4-(3H-benzimidazol-5-yl)-5-methyl-1,3-thiazole-2-carbaldehyde
SMILESCc1sc(C=O)nc1-c1ccc2nc[nH]c2c1
InChIInChI=1S/C12H9N3OS/c1-7-12(15-11(5-16)17-7)8-2-3-9-10(4-8)14-6-13-9/h2-6H,1H3,(H,13,14)
InChIKeyVPXJUABMULKOTA-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.81
Rot. Bonds2

About 4-(3H-benzimidazol-5-yl)-5-methyl-1,3-thiazole-2-carbaldehyde

4-(3H-benzimidazol-5-yl)-5-methyl-1,3-thiazole-2-carbaldehyde (PubChem CID 116867298) has the molecular formula C12H9N3OS and a molecular weight of 243.29 g/mol. Its IUPAC name is 4-(3H-benzimidazol-5-yl)-5-methyl-1,3-thiazole-2-carbaldehyde.

Molecular Properties

Compound Name4-(3H-benzimidazol-5-yl)-5-methyl-1,3-thiazole-2-carbaldehyde
PubChem CID116867298
Molecular FormulaC12H9N3OS
Molecular Weight243.29 g/mol
Exact Mass243.05
IUPAC Name4-(3H-benzimidazol-5-yl)-5-methyl-1,3-thiazole-2-carbaldehyde
SMILESCc1sc(C=O)nc1-c1ccc2nc[nH]c2c1
InChIInChI=1S/C12H9N3OS/c1-7-12(15-11(5-16)17-7)8-2-3-9-10(4-8)14-6-13-9/h2-6H,1H3,(H,13,14)
InChIKeyVPXJUABMULKOTA-UHFFFAOYSA-N
XLogP2.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.81
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 4-(3H-benzimidazol-5-yl)-5-methyl-1,3-thiazole-2-carbaldehyde?
The IUPAC name of 4-(3H-benzimidazol-5-yl)-5-methyl-1,3-thiazole-2-carbaldehyde (CID 116867298) is 4-(3H-benzimidazol-5-yl)-5-methyl-1,3-thiazole-2-carbaldehyde.
What is the SMILES notation for 4-(3H-benzimidazol-5-yl)-5-methyl-1,3-thiazole-2-carbaldehyde?
The canonical SMILES for 4-(3H-benzimidazol-5-yl)-5-methyl-1,3-thiazole-2-carbaldehyde is Cc1sc(C=O)nc1-c1ccc2nc[nH]c2c1.
What is the InChIKey of 4-(3H-benzimidazol-5-yl)-5-methyl-1,3-thiazole-2-carbaldehyde?
The InChIKey is VPXJUABMULKOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3OS/c1-7-12(15-11(5-16)17-7)8-2-3-9-10(4-8)14-6-13-9/h2-6H,1H3,(H,13,14).
What are the key properties of 4-(3H-benzimidazol-5-yl)-5-methyl-1,3-thiazole-2-carbaldehyde?
4-(3H-benzimidazol-5-yl)-5-methyl-1,3-thiazole-2-carbaldehyde has a molecular weight of 243.29 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-benzimidazol-5-yl)-5-methyl-1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 116867298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).