2-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]propanoic acid

C16H19NO3S — CID 105344837

IUPAC2-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]propanoic acid
SMILESCc1ncsc1CCOCc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C16H19NO3S/c1-11(16(18)19)14-5-3-13(4-6-14)9-20-8-7-15-12(2)17-10-21-15/h3-6,10-11H,7-9H2,1-2H3,(H,18,19)
InChIKeyOWRYPIJDAGYJEV-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.40
Rot. Bonds7

About 2-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]propanoic acid

2-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]propanoic acid (PubChem CID 105344837) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]propanoic acid
PubChem CID105344837
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name2-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]propanoic acid
SMILESCc1ncsc1CCOCc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C16H19NO3S/c1-11(16(18)19)14-5-3-13(4-6-14)9-20-8-7-15-12(2)17-10-21-15/h3-6,10-11H,7-9H2,1-2H3,(H,18,19)
InChIKeyOWRYPIJDAGYJEV-UHFFFAOYSA-N
XLogP3.40
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]ethanamine
CID 105349386
2-[4-(ethoxymethyl)phenyl]propanoic acid
CID 83883711
1-(4-ethylphenyl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethanone
CID 62031543
2-[4-[(4-bromophenyl)methoxymethyl]phenyl]propanoic acid
CID 105345020
2-[4-(2-ethylbutoxymethyl)phenyl]propanoic acid
CID 114208234
4-methyl-5-[2-[6-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]hexoxy]ethyl]-1,3-thiazole
CID 11474127
2-[[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid
CID 143039900
4-methyl-5-[2-(2-phenylsulfanylethoxy)ethyl]-1,3-thiazole
CID 79403461
methyl 2-bromo-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanoate
CID 81091489
2-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethoxy]benzoic acid
CID 43532271
methyl 3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]butanoate
CID 43536087
2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-ethoxypropanoate
CID 78873948

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]propanoic acid (CID 105344837) is 2-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]propanoic acid is Cc1ncsc1CCOCc1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]propanoic acid?
The InChIKey is OWRYPIJDAGYJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-11(16(18)19)14-5-3-13(4-6-14)9-20-8-7-15-12(2)17-10-21-15/h3-6,10-11H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]propanoic acid?
2-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]propanoic acid has a molecular weight of 305.40 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]propanoic acid is sourced from PubChem (CID 105344837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).