2-[4-(4-methoxy-3,5-dimethylphenyl)-1,3-thiazol-2-yl]acetaldehyde

C14H15NO2S — CID 116968883

IUPAC2-[4-(4-methoxy-3,5-dimethylphenyl)-1,3-thiazol-2-yl]acetaldehyde
SMILESCOc1c(C)cc(-c2csc(CC=O)n2)cc1C
InChIInChI=1S/C14H15NO2S/c1-9-6-11(7-10(2)14(9)17-3)12-8-18-13(15-12)4-5-16/h5-8H,4H2,1-3H3
InChIKeyJAQPESSKPIATOG-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.18
Rot. Bonds4

About 2-[4-(4-methoxy-3,5-dimethylphenyl)-1,3-thiazol-2-yl]acetaldehyde

2-[4-(4-methoxy-3,5-dimethylphenyl)-1,3-thiazol-2-yl]acetaldehyde (PubChem CID 116968883) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-[4-(4-methoxy-3,5-dimethylphenyl)-1,3-thiazol-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(4-methoxy-3,5-dimethylphenyl)-1,3-thiazol-2-yl]acetaldehyde
PubChem CID116968883
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name2-[4-(4-methoxy-3,5-dimethylphenyl)-1,3-thiazol-2-yl]acetaldehyde
SMILESCOc1c(C)cc(-c2csc(CC=O)n2)cc1C
InChIInChI=1S/C14H15NO2S/c1-9-6-11(7-10(2)14(9)17-3)12-8-18-13(15-12)4-5-16/h5-8H,4H2,1-3H3
InChIKeyJAQPESSKPIATOG-UHFFFAOYSA-N
XLogP3.18
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.18
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-(4-methoxy-3,5-dimethylphenyl)-1,3-thiazol-2-yl]methanethiol
CID 116965938
2-[4-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-2-yl]acetaldehyde
CID 116968837
2-[4-(2,3,4-trimethylphenyl)-1,3-thiazol-2-yl]acetaldehyde
CID 116968887
2-[4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]acetaldehyde
CID 116968865
2-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]acetaldehyde
CID 116968816
2-methoxy-3-methyl-5-(2-methyl-1,3-thiazol-4-yl)aniline
CID 82276097
2-(bromomethyl)-4-(4-methoxy-2,3,5-trimethylphenyl)-1,3-thiazole
CID 116970317
2-(bromomethyl)-4-(5-chloro-2-methoxy-3-methylphenyl)-1,3-thiazole
CID 116970319
2-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]ethanethiol
CID 116965970
2-[4-(2-methoxy-3,5-dimethylphenyl)-1,3-thiazol-2-yl]ethanamine
CID 4031915
[2-(4-methoxy-3,5-dimethylphenyl)-1,3-thiazol-4-yl]methanamine
CID 82383295
[4-(2-methoxy-3,4,6-trimethylphenyl)-1,3-thiazol-2-yl]methanol
CID 116867475

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxy-3,5-dimethylphenyl)-1,3-thiazol-2-yl]acetaldehyde?
The IUPAC name of 2-[4-(4-methoxy-3,5-dimethylphenyl)-1,3-thiazol-2-yl]acetaldehyde (CID 116968883) is 2-[4-(4-methoxy-3,5-dimethylphenyl)-1,3-thiazol-2-yl]acetaldehyde.
What is the SMILES notation for 2-[4-(4-methoxy-3,5-dimethylphenyl)-1,3-thiazol-2-yl]acetaldehyde?
The canonical SMILES for 2-[4-(4-methoxy-3,5-dimethylphenyl)-1,3-thiazol-2-yl]acetaldehyde is COc1c(C)cc(-c2csc(CC=O)n2)cc1C.
What is the InChIKey of 2-[4-(4-methoxy-3,5-dimethylphenyl)-1,3-thiazol-2-yl]acetaldehyde?
The InChIKey is JAQPESSKPIATOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-9-6-11(7-10(2)14(9)17-3)12-8-18-13(15-12)4-5-16/h5-8H,4H2,1-3H3.
What are the key properties of 2-[4-(4-methoxy-3,5-dimethylphenyl)-1,3-thiazol-2-yl]acetaldehyde?
2-[4-(4-methoxy-3,5-dimethylphenyl)-1,3-thiazol-2-yl]acetaldehyde has a molecular weight of 261.35 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxy-3,5-dimethylphenyl)-1,3-thiazol-2-yl]acetaldehyde is sourced from PubChem (CID 116968883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).