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

C17H21NO3S — CID 94760768

IUPAC3-[2-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
SMILESCc1ccc(OCCc2nc(C)c(CCC(=O)O)s2)cc1C
InChIInChI=1S/C17H21NO3S/c1-11-4-5-14(10-12(11)2)21-9-8-16-18-13(3)15(22-16)6-7-17(19)20/h4-5,10H,6-9H2,1-3H3,(H,19,20)
InChIKeyPQBKXCNANSTYAR-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.71
Rot. Bonds7

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

3-[2-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid (PubChem CID 94760768) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-[2-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
PubChem CID94760768
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name3-[2-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
SMILESCc1ccc(OCCc2nc(C)c(CCC(=O)O)s2)cc1C
InChIInChI=1S/C17H21NO3S/c1-11-4-5-14(10-12(11)2)21-9-8-16-18-13(3)15(22-16)6-7-17(19)20/h4-5,10H,6-9H2,1-3H3,(H,19,20)
InChIKeyPQBKXCNANSTYAR-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-methyl-2-[2-(4-methylphenoxy)ethyl]-1,3-thiazol-5-yl]propanoic acid
CID 82154423
2-[2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 94760737
3-[2-[3-(4-fluorophenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82154428
2-[4-methyl-2-(2-naphthalen-2-yloxyethyl)-1,3-thiazol-5-yl]acetic acid
CID 82154417
2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154135
[2-[2-(3,4-dimethylphenoxy)ethyl]-4-propyl-1,3-thiazol-5-yl]methanol
CID 82432524
2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4874788
3-[2-(3,4-dimethylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82161963
4-methyl-2-(2-naphthalen-2-yloxyethyl)-1,3-thiazole-5-carboxylic acid
CID 94760593
3-[2-[(4-tert-butylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 94761129
2-[2-[(3,4-dimethylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64662495
3-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82155080

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid (CID 94760768) is 3-[2-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid is Cc1ccc(OCCc2nc(C)c(CCC(=O)O)s2)cc1C.
What is the InChIKey of 3-[2-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is PQBKXCNANSTYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-11-4-5-14(10-12(11)2)21-9-8-16-18-13(3)15(22-16)6-7-17(19)20/h4-5,10H,6-9H2,1-3H3,(H,19,20).
What are the key properties of 3-[2-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid?
3-[2-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 319.43 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 94760768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).