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

C13H11N3OS — CID 116885674

IUPAC4-methyl-2-(2-methyl-3H-benzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde
SMILESCc1nc2ccc(-c3nc(C)c(C=O)s3)cc2[nH]1
InChIInChI=1S/C13H11N3OS/c1-7-12(6-17)18-13(14-7)9-3-4-10-11(5-9)16-8(2)15-10/h3-6H,1-2H3,(H,15,16)
InChIKeyVYXXQDBTRKCMCQ-UHFFFAOYSA-N
MW257.32 g/mol
LogP3.12
Rot. Bonds2

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

4-methyl-2-(2-methyl-3H-benzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 116885674) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 4-methyl-2-(2-methyl-3H-benzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-methyl-2-(2-methyl-3H-benzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID116885674
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name4-methyl-2-(2-methyl-3H-benzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde
SMILESCc1nc2ccc(-c3nc(C)c(C=O)s3)cc2[nH]1
InChIInChI=1S/C13H11N3OS/c1-7-12(6-17)18-13(14-7)9-3-4-10-11(5-9)16-8(2)15-10/h3-6H,1-2H3,(H,15,16)
InChIKeyVYXXQDBTRKCMCQ-UHFFFAOYSA-N
XLogP3.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 53.12
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-methyl-2-(2-methyl-3H-benzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-methyl-2-(2-methyl-3H-benzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde (CID 116885674) is 4-methyl-2-(2-methyl-3H-benzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-methyl-2-(2-methyl-3H-benzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-methyl-2-(2-methyl-3H-benzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde is Cc1nc2ccc(-c3nc(C)c(C=O)s3)cc2[nH]1.
What is the InChIKey of 4-methyl-2-(2-methyl-3H-benzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is VYXXQDBTRKCMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c1-7-12(6-17)18-13(14-7)9-3-4-10-11(5-9)16-8(2)15-10/h3-6H,1-2H3,(H,15,16).
What are the key properties of 4-methyl-2-(2-methyl-3H-benzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde?
4-methyl-2-(2-methyl-3H-benzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 257.32 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-methyl-3H-benzimidazol-5-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 116885674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).