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

C16H17NO3S — CID 77101797

IUPAC2-ethyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid
SMILESCCC(=CCOc1ccc(-c2nc(C)cs2)cc1)C(=O)O
InChIInChI=1S/C16H17NO3S/c1-3-12(16(18)19)8-9-20-14-6-4-13(5-7-14)15-17-11(2)10-21-15/h4-8,10H,3,9H2,1-2H3,(H,18,19)
InChIKeyUSGKGQUYXFQMNR-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.92
Rot. Bonds6

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

2-ethyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid (PubChem CID 77101797) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-ethyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid
PubChem CID77101797
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name2-ethyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid
SMILESCCC(=CCOc1ccc(-c2nc(C)cs2)cc1)C(=O)O
InChIInChI=1S/C16H17NO3S/c1-3-12(16(18)19)8-9-20-14-6-4-13(5-7-14)15-17-11(2)10-21-15/h4-8,10H,3,9H2,1-2H3,(H,18,19)
InChIKeyUSGKGQUYXFQMNR-UHFFFAOYSA-N
XLogP3.92
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.92
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
2-ethyl-4-(4-ethylphenoxy)but-2-enoic acid
CID 77100433
3-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid
CID 77005623
2,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propanoic acid
CID 79622789
4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butanehydrazide
CID 63570309
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
2-ethyl-4-(4-formylphenoxy)but-2-enoic acid
CID 77101910
[4-(4-methyl-1,3-thiazol-2-yl)phenyl] 2-(2-methylphenoxy)acetate
CID 8928456
N-[(2S)-butan-2-yl]-2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetamide
CID 9123252
N-[(2S)-heptan-2-yl]-2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetamide
CID 9123769
2-fluoro-2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetic acid
CID 79357223

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid (CID 77101797) is 2-ethyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid is CCC(=CCOc1ccc(-c2nc(C)cs2)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid?
The InChIKey is USGKGQUYXFQMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-3-12(16(18)19)8-9-20-14-6-4-13(5-7-14)15-17-11(2)10-21-15/h4-8,10H,3,9H2,1-2H3,(H,18,19).
What are the key properties of 2-ethyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid?
2-ethyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid has a molecular weight of 303.38 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid is sourced from PubChem (CID 77101797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).