2-[2-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid

C18H21NO4S — CID 9159594

IUPAC2-[2-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(OCC(=O)c2nc(CC(=O)O)cs2)c(C(C)(C)C)c1
InChIInChI=1S/C18H21NO4S/c1-11-5-6-15(13(7-11)18(2,3)4)23-9-14(20)17-19-12(10-24-17)8-16(21)22/h5-7,10H,8-9H2,1-4H3,(H,21,22)
InChIKeyJQNZUPDOWYCORL-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.64
Rot. Bonds6

About 2-[2-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 9159594) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[2-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID9159594
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name2-[2-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(OCC(=O)c2nc(CC(=O)O)cs2)c(C(C)(C)C)c1
InChIInChI=1S/C18H21NO4S/c1-11-5-6-15(13(7-11)18(2,3)4)23-9-14(20)17-19-12(10-24-17)8-16(21)22/h5-7,10H,8-9H2,1-4H3,(H,21,22)
InChIKeyJQNZUPDOWYCORL-UHFFFAOYSA-N
XLogP3.64
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[2-(2,5-dimethylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
CID 9159498
2-[2-[2-(2-tert-butyl-4-ethylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate
CID 9159576
2-[2-[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]-1,3-thiazol-4-yl]acetate
CID 9159606
2-[2-[2-(3,5-dimethylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
CID 9159485
2-[2-[2-(2-ethoxyphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
CID 9159640
2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
CID 9159664
2-[2-[2-(2-tert-butyl-4-methylphenoxy)ethyl]-1,3-thiazol-4-yl]acetate
CID 7745506
2-[2-[2-(4-ethylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
CID 9159479
2-[2-[4-[(2-tert-butyl-4-methylphenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetate
CID 7745299
2-[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]-1,3-thiazole-4-carboxylate
CID 9159385
2-(2-tert-butyl-4-methylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone
CID 43425728
3-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]propanoic acid
CID 9157836

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid (CID 9159594) is 2-[2-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid is Cc1ccc(OCC(=O)c2nc(CC(=O)O)cs2)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is JQNZUPDOWYCORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-11-5-6-15(13(7-11)18(2,3)4)23-9-14(20)17-19-12(10-24-17)8-16(21)22/h5-7,10H,8-9H2,1-4H3,(H,21,22).
What are the key properties of 2-[2-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 347.44 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 9159594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).