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

C13H9NO2S — CID 116867313

IUPAC4-(1-benzofuran-3-yl)-5-methyl-1,3-thiazole-2-carbaldehyde
SMILESCc1sc(C=O)nc1-c1coc2ccccc12
InChIInChI=1S/C13H9NO2S/c1-8-13(14-12(6-15)17-8)10-7-16-11-5-3-2-4-9(10)11/h2-7H,1H3
InChIKeyPPGTXYZTDPUVEK-UHFFFAOYSA-N
MW243.29 g/mol
LogP3.68
Rot. Bonds2

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

4-(1-benzofuran-3-yl)-5-methyl-1,3-thiazole-2-carbaldehyde (PubChem CID 116867313) has the molecular formula C13H9NO2S and a molecular weight of 243.29 g/mol. Its IUPAC name is 4-(1-benzofuran-3-yl)-5-methyl-1,3-thiazole-2-carbaldehyde.

Molecular Properties

Compound Name4-(1-benzofuran-3-yl)-5-methyl-1,3-thiazole-2-carbaldehyde
PubChem CID116867313
Molecular FormulaC13H9NO2S
Molecular Weight243.29 g/mol
Exact Mass243.04
IUPAC Name4-(1-benzofuran-3-yl)-5-methyl-1,3-thiazole-2-carbaldehyde
SMILESCc1sc(C=O)nc1-c1coc2ccccc12
InChIInChI=1S/C13H9NO2S/c1-8-13(14-12(6-15)17-8)10-7-16-11-5-3-2-4-9(10)11/h2-7H,1H3
InChIKeyPPGTXYZTDPUVEK-UHFFFAOYSA-N
XLogP3.68
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-indol-3-yl)-5-methyl-1,3-thiazole-2-carbaldehyde
CID 116867279
4-(2-chlorophenyl)-5-methyl-1,3-thiazole-2-carbaldehyde
CID 105499892
3-(4-methylphenyl)-1-benzofuran
CID 11160085
4-(5-bromo-2-methylphenyl)-5-methyl-1,3-thiazole-2-carbaldehyde
CID 116867305
4-(1-benzofuran-3-yl)benzaldehyde
CID 21320302
2-(1-benzofuran-3-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 116887739
methyl 5-(1-benzofuran-3-yl)-2-methyl-1,3-thiazole-4-carboxylate
CID 106510668
3-(1-benzofuran-3-yl)-1-butylpyrazole-4-carbaldehyde
CID 115389267
3-(3,4-dimethylphenyl)-1-benzofuran
CID 21330918
5-(1-benzofuran-3-yl)-3-bromo-1,2,4-thiadiazole
CID 102943393
3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)chromen-4-one
CID 102104373
3-(1-benzofuran-3-yl)-1-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 51091413

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-3-yl)-5-methyl-1,3-thiazole-2-carbaldehyde?
The IUPAC name of 4-(1-benzofuran-3-yl)-5-methyl-1,3-thiazole-2-carbaldehyde (CID 116867313) is 4-(1-benzofuran-3-yl)-5-methyl-1,3-thiazole-2-carbaldehyde.
What is the SMILES notation for 4-(1-benzofuran-3-yl)-5-methyl-1,3-thiazole-2-carbaldehyde?
The canonical SMILES for 4-(1-benzofuran-3-yl)-5-methyl-1,3-thiazole-2-carbaldehyde is Cc1sc(C=O)nc1-c1coc2ccccc12.
What is the InChIKey of 4-(1-benzofuran-3-yl)-5-methyl-1,3-thiazole-2-carbaldehyde?
The InChIKey is PPGTXYZTDPUVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2S/c1-8-13(14-12(6-15)17-8)10-7-16-11-5-3-2-4-9(10)11/h2-7H,1H3.
What are the key properties of 4-(1-benzofuran-3-yl)-5-methyl-1,3-thiazole-2-carbaldehyde?
4-(1-benzofuran-3-yl)-5-methyl-1,3-thiazole-2-carbaldehyde has a molecular weight of 243.29 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-3-yl)-5-methyl-1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 116867313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).