2-[4-methyl-2-[2-(2-propan-2-ylphenoxy)ethyl]-1,3-thiazol-5-yl]acetic acid

C17H21NO3S — CID 94760741

IUPAC2-[4-methyl-2-[2-(2-propan-2-ylphenoxy)ethyl]-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(CCOc2ccccc2C(C)C)sc1CC(=O)O
InChIInChI=1S/C17H21NO3S/c1-11(2)13-6-4-5-7-14(13)21-9-8-16-18-12(3)15(22-16)10-17(19)20/h4-7,11H,8-10H2,1-3H3,(H,19,20)
InChIKeyZFEBKKLKUHREKL-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.82
Rot. Bonds7

About 2-[4-methyl-2-[2-(2-propan-2-ylphenoxy)ethyl]-1,3-thiazol-5-yl]acetic acid

2-[4-methyl-2-[2-(2-propan-2-ylphenoxy)ethyl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 94760741) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[4-methyl-2-[2-(2-propan-2-ylphenoxy)ethyl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-2-[2-(2-propan-2-ylphenoxy)ethyl]-1,3-thiazol-5-yl]acetic acid
PubChem CID94760741
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name2-[4-methyl-2-[2-(2-propan-2-ylphenoxy)ethyl]-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(CCOc2ccccc2C(C)C)sc1CC(=O)O
InChIInChI=1S/C17H21NO3S/c1-11(2)13-6-4-5-7-14(13)21-9-8-16-18-12(3)15(22-16)10-17(19)20/h4-7,11H,8-10H2,1-3H3,(H,19,20)
InChIKeyZFEBKKLKUHREKL-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[2-(2-ethoxyphenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 94760749
2-[4-methyl-2-(2-naphthalen-2-yloxyethyl)-1,3-thiazol-5-yl]acetic acid
CID 82154417
4-methyl-2-[2-(2-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carbonitrile
CID 82426776
2-[2-(2-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64663104
2-[4-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-5-yl]acetic acid
CID 82094233
4-methyl-2-[2-(2-methylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 4874792
2-[2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 94760737
2-[4-methyl-5-[(2-propan-2-ylphenyl)methyl]-1,3-thiazol-2-yl]ethanamine
CID 83970210
2-[2-(phenoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid
CID 82434092
2-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid
CID 82054979
4-methyl-2-[2-(2-phenylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 4874789
2-[2-(2-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carbothioamide
CID 82423853

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-[2-(2-propan-2-ylphenoxy)ethyl]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-methyl-2-[2-(2-propan-2-ylphenoxy)ethyl]-1,3-thiazol-5-yl]acetic acid (CID 94760741) is 2-[4-methyl-2-[2-(2-propan-2-ylphenoxy)ethyl]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-2-[2-(2-propan-2-ylphenoxy)ethyl]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-2-[2-(2-propan-2-ylphenoxy)ethyl]-1,3-thiazol-5-yl]acetic acid is Cc1nc(CCOc2ccccc2C(C)C)sc1CC(=O)O.
What is the InChIKey of 2-[4-methyl-2-[2-(2-propan-2-ylphenoxy)ethyl]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is ZFEBKKLKUHREKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-11(2)13-6-4-5-7-14(13)21-9-8-16-18-12(3)15(22-16)10-17(19)20/h4-7,11H,8-10H2,1-3H3,(H,19,20).
What are the key properties of 2-[4-methyl-2-[2-(2-propan-2-ylphenoxy)ethyl]-1,3-thiazol-5-yl]acetic acid?
2-[4-methyl-2-[2-(2-propan-2-ylphenoxy)ethyl]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 319.43 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-[2-(2-propan-2-ylphenoxy)ethyl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 94760741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).