4-(3-tert-butyl-4-phenylmethoxyphenyl)-1,3-thiazole-2-carbaldehyde

C21H21NO2S — CID 3700203

IUPAC4-(3-tert-butyl-4-phenylmethoxyphenyl)-1,3-thiazole-2-carbaldehyde
SMILESCC(C)(C)c1cc(-c2csc(C=O)n2)ccc1OCc1ccccc1
InChIInChI=1S/C21H21NO2S/c1-21(2,3)17-11-16(18-14-25-20(12-23)22-18)9-10-19(17)24-13-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3
InChIKeyCBGXHTSPQQMFDP-UHFFFAOYSA-N
MW351.47 g/mol
LogP5.50
Rot. Bonds5

About 4-(3-tert-butyl-4-phenylmethoxyphenyl)-1,3-thiazole-2-carbaldehyde

4-(3-tert-butyl-4-phenylmethoxyphenyl)-1,3-thiazole-2-carbaldehyde (PubChem CID 3700203) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is 4-(3-tert-butyl-4-phenylmethoxyphenyl)-1,3-thiazole-2-carbaldehyde.

Molecular Properties

Compound Name4-(3-tert-butyl-4-phenylmethoxyphenyl)-1,3-thiazole-2-carbaldehyde
PubChem CID3700203
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Name4-(3-tert-butyl-4-phenylmethoxyphenyl)-1,3-thiazole-2-carbaldehyde
SMILESCC(C)(C)c1cc(-c2csc(C=O)n2)ccc1OCc1ccccc1
InChIInChI=1S/C21H21NO2S/c1-21(2,3)17-11-16(18-14-25-20(12-23)22-18)9-10-19(17)24-13-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3
InChIKeyCBGXHTSPQQMFDP-UHFFFAOYSA-N
XLogP5.50
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 55.50
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-(3,4-diethoxyphenyl)-1,3-thiazole-2-carbaldehyde
CID 3744151
4-(2-methyl-4-phenylmethoxyphenyl)-1,3-thiazole-2-carbaldehyde
CID 5236069
4-(3,4-dimethoxyphenyl)-1,3-thiazole-2-carbaldehyde
CID 3454152
2-(3-tert-butyl-4-phenylmethoxyphenyl)indolizine-3-carbaldehyde
CID 3817177
4-phenyl-1,3-thiazole-2-carbaldehyde
CID 3538814
4-[4-(2-phenoxyethoxy)phenyl]-1,3-thiazole-2-carbaldehyde
CID 3676431
[(2S)-2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate
CID 58725107
[2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate
CID 58725124
1-[4-(3-tert-butyl-4-ethoxyphenyl)-1,3-thiazol-2-yl]ethanamine
CID 3892662
2-tert-butyl-4-methylsulfanyl-1-phenylmethoxybenzene
CID 126677080
1-tert-butyl-2-phenylmethoxybenzene;formaldehyde
CID 174659745
4-(3-methoxy-4-phenylmethoxyphenyl)-2-pyrrol-1-yl-1,3-thiazole
CID 142664701

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-4-phenylmethoxyphenyl)-1,3-thiazole-2-carbaldehyde?
The IUPAC name of 4-(3-tert-butyl-4-phenylmethoxyphenyl)-1,3-thiazole-2-carbaldehyde (CID 3700203) is 4-(3-tert-butyl-4-phenylmethoxyphenyl)-1,3-thiazole-2-carbaldehyde.
What is the SMILES notation for 4-(3-tert-butyl-4-phenylmethoxyphenyl)-1,3-thiazole-2-carbaldehyde?
The canonical SMILES for 4-(3-tert-butyl-4-phenylmethoxyphenyl)-1,3-thiazole-2-carbaldehyde is CC(C)(C)c1cc(-c2csc(C=O)n2)ccc1OCc1ccccc1.
What is the InChIKey of 4-(3-tert-butyl-4-phenylmethoxyphenyl)-1,3-thiazole-2-carbaldehyde?
The InChIKey is CBGXHTSPQQMFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-21(2,3)17-11-16(18-14-25-20(12-23)22-18)9-10-19(17)24-13-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3.
What are the key properties of 4-(3-tert-butyl-4-phenylmethoxyphenyl)-1,3-thiazole-2-carbaldehyde?
4-(3-tert-butyl-4-phenylmethoxyphenyl)-1,3-thiazole-2-carbaldehyde has a molecular weight of 351.47 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-4-phenylmethoxyphenyl)-1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 3700203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).