4-[4-(2-phenoxyethoxy)phenyl]-1,3-thiazole-2-carbaldehyde

C18H15NO3S — CID 3676431

IUPAC4-[4-(2-phenoxyethoxy)phenyl]-1,3-thiazole-2-carbaldehyde
SMILESO=Cc1nc(-c2ccc(OCCOc3ccccc3)cc2)cs1
InChIInChI=1S/C18H15NO3S/c20-12-18-19-17(13-23-18)14-6-8-16(9-7-14)22-11-10-21-15-4-2-1-3-5-15/h1-9,12-13H,10-11H2
InChIKeyLHRGKZZQKRNRHK-UHFFFAOYSA-N
MW325.39 g/mol
LogP4.08
Rot. Bonds7

About 4-[4-(2-phenoxyethoxy)phenyl]-1,3-thiazole-2-carbaldehyde

4-[4-(2-phenoxyethoxy)phenyl]-1,3-thiazole-2-carbaldehyde (PubChem CID 3676431) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-[4-(2-phenoxyethoxy)phenyl]-1,3-thiazole-2-carbaldehyde.

Molecular Properties

Compound Name4-[4-(2-phenoxyethoxy)phenyl]-1,3-thiazole-2-carbaldehyde
PubChem CID3676431
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name4-[4-(2-phenoxyethoxy)phenyl]-1,3-thiazole-2-carbaldehyde
SMILESO=Cc1nc(-c2ccc(OCCOc3ccccc3)cc2)cs1
InChIInChI=1S/C18H15NO3S/c20-12-18-19-17(13-23-18)14-6-8-16(9-7-14)22-11-10-21-15-4-2-1-3-5-15/h1-9,12-13H,10-11H2
InChIKeyLHRGKZZQKRNRHK-UHFFFAOYSA-N
XLogP4.08
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-1,3-thiazole-2-carbaldehyde
CID 3538814
4-(6-methoxynaphthalen-2-yl)-1,3-thiazole-2-carbaldehyde
CID 116867332
4-(3,4-diethoxyphenyl)-1,3-thiazole-2-carbaldehyde
CID 3744151
4-(3-tert-butyl-4-phenylmethoxyphenyl)-1,3-thiazole-2-carbaldehyde
CID 3700203
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-4-phenoxybutanamide
CID 19173206
4-(2-methyl-4-phenylmethoxyphenyl)-1,3-thiazole-2-carbaldehyde
CID 5236069
N-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-2-(2-phenoxyethoxy)acetamide
CID 47076382
3-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]propanoic acid
CID 83967585
4-(3,4-dimethoxyphenyl)-1,3-thiazole-2-carbaldehyde
CID 3454152
2-methyl-4-(4-phenylmethoxyphenyl)-1,3-thiazole
CID 132533720
N-ethyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide
CID 1172644
2-phenyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 3414920

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-phenoxyethoxy)phenyl]-1,3-thiazole-2-carbaldehyde?
The IUPAC name of 4-[4-(2-phenoxyethoxy)phenyl]-1,3-thiazole-2-carbaldehyde (CID 3676431) is 4-[4-(2-phenoxyethoxy)phenyl]-1,3-thiazole-2-carbaldehyde.
What is the SMILES notation for 4-[4-(2-phenoxyethoxy)phenyl]-1,3-thiazole-2-carbaldehyde?
The canonical SMILES for 4-[4-(2-phenoxyethoxy)phenyl]-1,3-thiazole-2-carbaldehyde is O=Cc1nc(-c2ccc(OCCOc3ccccc3)cc2)cs1.
What is the InChIKey of 4-[4-(2-phenoxyethoxy)phenyl]-1,3-thiazole-2-carbaldehyde?
The InChIKey is LHRGKZZQKRNRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c20-12-18-19-17(13-23-18)14-6-8-16(9-7-14)22-11-10-21-15-4-2-1-3-5-15/h1-9,12-13H,10-11H2.
What are the key properties of 4-[4-(2-phenoxyethoxy)phenyl]-1,3-thiazole-2-carbaldehyde?
4-[4-(2-phenoxyethoxy)phenyl]-1,3-thiazole-2-carbaldehyde has a molecular weight of 325.39 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-phenoxyethoxy)phenyl]-1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 3676431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).