4-(3,4-dimethoxyphenyl)-1,3-thiazole-2-carbaldehyde

C12H11NO3S — CID 3454152

IUPAC4-(3,4-dimethoxyphenyl)-1,3-thiazole-2-carbaldehyde
SMILESCOc1ccc(-c2csc(C=O)n2)cc1OC
InChIInChI=1S/C12H11NO3S/c1-15-10-4-3-8(5-11(10)16-2)9-7-17-12(6-14)13-9/h3-7H,1-2H3
InChIKeyNJJYYACUGKFODP-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.64
Rot. Bonds4

About 4-(3,4-dimethoxyphenyl)-1,3-thiazole-2-carbaldehyde

4-(3,4-dimethoxyphenyl)-1,3-thiazole-2-carbaldehyde (PubChem CID 3454152) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-1,3-thiazole-2-carbaldehyde.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-1,3-thiazole-2-carbaldehyde
PubChem CID3454152
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name4-(3,4-dimethoxyphenyl)-1,3-thiazole-2-carbaldehyde
SMILESCOc1ccc(-c2csc(C=O)n2)cc1OC
InChIInChI=1S/C12H11NO3S/c1-15-10-4-3-8(5-11(10)16-2)9-7-17-12(6-14)13-9/h3-7H,1-2H3
InChIKeyNJJYYACUGKFODP-UHFFFAOYSA-N
XLogP2.64
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-diethoxyphenyl)-1,3-thiazole-2-carbaldehyde
CID 3744151
4-(6-methoxynaphthalen-2-yl)-1,3-thiazole-2-carbaldehyde
CID 116867332
4-(3,4-dimethoxyphenyl)-2-(2-thiophen-2-ylethenyl)-1,3-thiazole
CID 4620919
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenyl)-1,3-thiazole
CID 46339235
4-(3,4-dimethoxyphenyl)-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,3-thiazole
CID 7968999
2-[(E)-2-(3,4-difluorophenyl)ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole
CID 8865155
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole
CID 46339236
2-(3,4-dimethoxyphenyl)-4-phenyl-1,3-thiazole
CID 1147052
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 43405521
4-(3,4-dimethoxyphenyl)-2-[(E)-2-(3-ethoxy-2-methoxyphenyl)ethenyl]-1,3-thiazole
CID 8865200
6-(3,4-dimethoxyphenyl)pyridazine-3-carbaldehyde
CID 82294072
4-phenyl-1,3-thiazole-2-carbaldehyde
CID 3538814

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-1,3-thiazole-2-carbaldehyde?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-1,3-thiazole-2-carbaldehyde (CID 3454152) is 4-(3,4-dimethoxyphenyl)-1,3-thiazole-2-carbaldehyde.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-1,3-thiazole-2-carbaldehyde?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-1,3-thiazole-2-carbaldehyde is COc1ccc(-c2csc(C=O)n2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-1,3-thiazole-2-carbaldehyde?
The InChIKey is NJJYYACUGKFODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-15-10-4-3-8(5-11(10)16-2)9-7-17-12(6-14)13-9/h3-7H,1-2H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-1,3-thiazole-2-carbaldehyde?
4-(3,4-dimethoxyphenyl)-1,3-thiazole-2-carbaldehyde has a molecular weight of 249.29 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 3454152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).