2-[3-(2,5-dimethylphenoxy)propyl]-4-ethyl-1,3-thiazole-5-carboxylic acid

C17H21NO3S — CID 94760607

IUPAC2-[3-(2,5-dimethylphenoxy)propyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(CCCOc2cc(C)ccc2C)sc1C(=O)O
InChIInChI=1S/C17H21NO3S/c1-4-13-16(17(19)20)22-15(18-13)6-5-9-21-14-10-11(2)7-8-12(14)3/h7-8,10H,4-6,9H2,1-3H3,(H,19,20)
InChIKeyJQJKDPZIKISBCH-UHFFFAOYSA-N
MW319.43 g/mol
LogP4.03
Rot. Bonds7

About 2-[3-(2,5-dimethylphenoxy)propyl]-4-ethyl-1,3-thiazole-5-carboxylic acid

2-[3-(2,5-dimethylphenoxy)propyl]-4-ethyl-1,3-thiazole-5-carboxylic acid (PubChem CID 94760607) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[3-(2,5-dimethylphenoxy)propyl]-4-ethyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2,5-dimethylphenoxy)propyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
PubChem CID94760607
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name2-[3-(2,5-dimethylphenoxy)propyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(CCCOc2cc(C)ccc2C)sc1C(=O)O
InChIInChI=1S/C17H21NO3S/c1-4-13-16(17(19)20)22-15(18-13)6-5-9-21-14-10-11(2)7-8-12(14)3/h7-8,10H,4-6,9H2,1-3H3,(H,19,20)
InChIKeyJQJKDPZIKISBCH-UHFFFAOYSA-N
XLogP4.03
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 54.03
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

2-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20990507
2-[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20990915
4-ethyl-2-[2-(4-methylphenyl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 83971326
1-[4-ethyl-2-[2-(2-methylphenoxy)ethyl]-1,3-thiazol-5-yl]ethanone
CID 82429727
4-ethyl-2-nonyl-1,3-thiazole-5-carboxylic acid
CID 82154814
[2-[2-(2,5-dimethylphenoxy)ethyl]-4-propyl-1,3-thiazol-5-yl]methanol
CID 82432518
4-ethyl-2-[(4-methoxy-2-methylphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 83969621
2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154135
2-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 94760915
2-[2-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,3-thiazole-5-carboximidamide
CID 82429808
4-methyl-2-[2-(2,3,5-trimethylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 4980903
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dimethylphenoxy)propyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-(2,5-dimethylphenoxy)propyl]-4-ethyl-1,3-thiazole-5-carboxylic acid (CID 94760607) is 2-[3-(2,5-dimethylphenoxy)propyl]-4-ethyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(2,5-dimethylphenoxy)propyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-(2,5-dimethylphenoxy)propyl]-4-ethyl-1,3-thiazole-5-carboxylic acid is CCc1nc(CCCOc2cc(C)ccc2C)sc1C(=O)O.
What is the InChIKey of 2-[3-(2,5-dimethylphenoxy)propyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is JQJKDPZIKISBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-4-13-16(17(19)20)22-15(18-13)6-5-9-21-14-10-11(2)7-8-12(14)3/h7-8,10H,4-6,9H2,1-3H3,(H,19,20).
What are the key properties of 2-[3-(2,5-dimethylphenoxy)propyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
2-[3-(2,5-dimethylphenoxy)propyl]-4-ethyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 319.43 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dimethylphenoxy)propyl]-4-ethyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 94760607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).