4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1-phenylbutan-1-one

C16H19NO2S — CID 62030778

IUPAC4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1-phenylbutan-1-one
SMILESCc1ncsc1CCOCCCC(=O)c1ccccc1
InChIInChI=1S/C16H19NO2S/c1-13-16(20-12-17-13)9-11-19-10-5-8-15(18)14-6-3-2-4-7-14/h2-4,6-7,12H,5,8-11H2,1H3
InChIKeyDZXNYYUEVVKMEP-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.67
Rot. Bonds8

About 4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1-phenylbutan-1-one

4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1-phenylbutan-1-one (PubChem CID 62030778) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1-phenylbutan-1-one
PubChem CID62030778
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1-phenylbutan-1-one
SMILESCc1ncsc1CCOCCCC(=O)c1ccccc1
InChIInChI=1S/C16H19NO2S/c1-13-16(20-12-17-13)9-11-19-10-5-8-15(18)14-6-3-2-4-7-14/h2-4,6-7,12H,5,8-11H2,1H3
InChIKeyDZXNYYUEVVKMEP-UHFFFAOYSA-N
XLogP3.67
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-5-[2-[6-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]hexoxy]ethyl]-1,3-thiazole
CID 11474127
2-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethoxy]benzoic acid
CID 43532271
1-(4-chlorophenyl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethanone
CID 62029259
2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-1-phenylethanone
CID 126832961
2-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propoxy]aniline
CID 43174424
1-(4-ethylphenyl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethanone
CID 62031543
4-methyl-5-[2-(2-phenylsulfanylethoxy)ethyl]-1,3-thiazole
CID 79403461
3-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]prop-2-enoic acid
CID 76908882
bis[2-(4-methyl-1,3-thiazol-5-yl)ethyl] butanedioate
CID 10406736
1-(3,4-dichlorophenyl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethanone
CID 62030972
4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]but-2-enoic acid
CID 76940783
2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanoic acid
CID 65444170

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1-phenylbutan-1-one?
The IUPAC name of 4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1-phenylbutan-1-one (CID 62030778) is 4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1-phenylbutan-1-one.
What is the SMILES notation for 4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1-phenylbutan-1-one?
The canonical SMILES for 4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1-phenylbutan-1-one is Cc1ncsc1CCOCCCC(=O)c1ccccc1.
What is the InChIKey of 4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1-phenylbutan-1-one?
The InChIKey is DZXNYYUEVVKMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-13-16(20-12-17-13)9-11-19-10-5-8-15(18)14-6-3-2-4-7-14/h2-4,6-7,12H,5,8-11H2,1H3.
What are the key properties of 4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1-phenylbutan-1-one?
4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1-phenylbutan-1-one has a molecular weight of 289.40 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1-phenylbutan-1-one is sourced from PubChem (CID 62030778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).