1-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butan-2-one

C14H15NO2S — CID 62040002

IUPAC1-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butan-2-one
SMILESCCC(=O)COc1ccc(-c2nc(C)cs2)cc1
InChIInChI=1S/C14H15NO2S/c1-3-12(16)8-17-13-6-4-11(5-7-13)14-15-10(2)9-18-14/h4-7,9H,3,8H2,1-2H3
InChIKeyUCXLJAVPGLBRHW-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.48
Rot. Bonds5

About 1-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butan-2-one

1-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butan-2-one (PubChem CID 62040002) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 1-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butan-2-one.

Molecular Properties

Compound Name1-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butan-2-one
PubChem CID62040002
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name1-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butan-2-one
SMILESCCC(=O)COc1ccc(-c2nc(C)cs2)cc1
InChIInChI=1S/C14H15NO2S/c1-3-12(16)8-17-13-6-4-11(5-7-13)14-15-10(2)9-18-14/h4-7,9H,3,8H2,1-2H3
InChIKeyUCXLJAVPGLBRHW-UHFFFAOYSA-N
XLogP3.48
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methoxy-3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propan-2-one
CID 107508099
N-methyl-2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetamide
CID 9123257
3-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid
CID 77005623
N-[(2S)-butan-2-yl]-2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetamide
CID 9123252
2-ethyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid
CID 77101797
2,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propanoic acid
CID 79622789
N-(4-bromophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetamide
CID 9123007
N-[(2S)-heptan-2-yl]-2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetamide
CID 9123769
1-[2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetyl]imidazolidin-2-one
CID 9123447
ethyl 2-[[2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetyl]amino]benzoate
CID 9123178
4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butanehydrazide
CID 63570309
methyl (2S)-4-methyl-2-[[2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetyl]amino]pentanoate
CID 9123652

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butan-2-one?
The IUPAC name of 1-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butan-2-one (CID 62040002) is 1-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butan-2-one.
What is the SMILES notation for 1-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butan-2-one?
The canonical SMILES for 1-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butan-2-one is CCC(=O)COc1ccc(-c2nc(C)cs2)cc1.
What is the InChIKey of 1-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butan-2-one?
The InChIKey is UCXLJAVPGLBRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-3-12(16)8-17-13-6-4-11(5-7-13)14-15-10(2)9-18-14/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 1-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butan-2-one?
1-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butan-2-one has a molecular weight of 261.35 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butan-2-one is sourced from PubChem (CID 62040002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).