3-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid

C15H15NO3S — CID 77005623

IUPAC3-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid
SMILESCC(=CC(=O)O)COc1ccc(-c2nc(C)cs2)cc1
InChIInChI=1S/C15H15NO3S/c1-10(7-14(17)18)8-19-13-5-3-12(4-6-13)15-16-11(2)9-20-15/h3-7,9H,8H2,1-2H3,(H,17,18)
InChIKeyJQLOLQNJKQQTFR-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.53
Rot. Bonds5

About 3-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid

3-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid (PubChem CID 77005623) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid
PubChem CID77005623
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name3-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid
SMILESCC(=CC(=O)O)COc1ccc(-c2nc(C)cs2)cc1
InChIInChI=1S/C15H15NO3S/c1-10(7-14(17)18)8-19-13-5-3-12(4-6-13)15-16-11(2)9-20-15/h3-7,9H,8H2,1-2H3,(H,17,18)
InChIKeyJQLOLQNJKQQTFR-UHFFFAOYSA-N
XLogP3.53
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butan-2-one
CID 62040002
N-methyl-2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetamide
CID 9123257
1-methoxy-3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propan-2-one
CID 107508099
(E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid
CID 63775060
2,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propanoic acid
CID 79622789
2-ethyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid
CID 77101797
3-fluoro-2-[[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;2,2,2-trifluoroacetic acid
CID 175346300
N-[(2S)-butan-2-yl]-2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetamide
CID 9123252
4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butanehydrazide
CID 63570309
N-(4-bromophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetamide
CID 9123007
1-[2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetyl]imidazolidin-2-one
CID 9123447
3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butan-2-one
CID 62034527

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid (CID 77005623) is 3-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid is CC(=CC(=O)O)COc1ccc(-c2nc(C)cs2)cc1.
What is the InChIKey of 3-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid?
The InChIKey is JQLOLQNJKQQTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-10(7-14(17)18)8-19-13-5-3-12(4-6-13)15-16-11(2)9-20-15/h3-7,9H,8H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid?
3-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid has a molecular weight of 289.36 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid is sourced from PubChem (CID 77005623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).