2-[3-(2-ethoxyphenoxy)propyl]-1,3-thiazole-4-carboxylic acid

C15H17NO4S — CID 94760687

IUPAC2-[3-(2-ethoxyphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
SMILESCCOc1ccccc1OCCCc1nc(C(=O)O)cs1
InChIInChI=1S/C15H17NO4S/c1-2-19-12-6-3-4-7-13(12)20-9-5-8-14-16-11(10-21-14)15(17)18/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,17,18)
InChIKeySGCHCYDZSDTHJQ-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.25
Rot. Bonds8

About 2-[3-(2-ethoxyphenoxy)propyl]-1,3-thiazole-4-carboxylic acid

2-[3-(2-ethoxyphenoxy)propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 94760687) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[3-(2-ethoxyphenoxy)propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2-ethoxyphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID94760687
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name2-[3-(2-ethoxyphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
SMILESCCOc1ccccc1OCCCc1nc(C(=O)O)cs1
InChIInChI=1S/C15H17NO4S/c1-2-19-12-6-3-4-7-13(12)20-9-5-8-14-16-11(10-21-14)15(17)18/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,17,18)
InChIKeySGCHCYDZSDTHJQ-UHFFFAOYSA-N
XLogP3.25
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethoxyphenoxy)propyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(2-ethoxyphenoxy)propyl]-1,3-thiazole-4-carboxylic acid (CID 94760687) is 2-[3-(2-ethoxyphenoxy)propyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(2-ethoxyphenoxy)propyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(2-ethoxyphenoxy)propyl]-1,3-thiazole-4-carboxylic acid is CCOc1ccccc1OCCCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[3-(2-ethoxyphenoxy)propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SGCHCYDZSDTHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-2-19-12-6-3-4-7-13(12)20-9-5-8-14-16-11(10-21-14)15(17)18/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,17,18).
What are the key properties of 2-[3-(2-ethoxyphenoxy)propyl]-1,3-thiazole-4-carboxylic acid?
2-[3-(2-ethoxyphenoxy)propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 307.37 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethoxyphenoxy)propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 94760687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).