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

C16H19NO3S — CID 82154399

IUPAC2-[2-[2-(2,4,5-trimethylphenoxy)ethyl]-1,3-thiazol-4-yl]acetic acid
SMILESCc1cc(C)c(OCCc2nc(CC(=O)O)cs2)cc1C
InChIInChI=1S/C16H19NO3S/c1-10-6-12(3)14(7-11(10)2)20-5-4-15-17-13(9-21-15)8-16(18)19/h6-7,9H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyKWJSOOUXUJZWCH-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.32
Rot. Bonds6

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

2-[2-[2-(2,4,5-trimethylphenoxy)ethyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 82154399) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[2-[2-(2,4,5-trimethylphenoxy)ethyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(2,4,5-trimethylphenoxy)ethyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID82154399
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name2-[2-[2-(2,4,5-trimethylphenoxy)ethyl]-1,3-thiazol-4-yl]acetic acid
SMILESCc1cc(C)c(OCCc2nc(CC(=O)O)cs2)cc1C
InChIInChI=1S/C16H19NO3S/c1-10-6-12(3)14(7-11(10)2)20-5-4-15-17-13(9-21-15)8-16(18)19/h6-7,9H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyKWJSOOUXUJZWCH-UHFFFAOYSA-N
XLogP3.32
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[2-(4-phenylphenoxy)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 4980882
2-[2-[2-(3-fluorophenoxy)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 82154388
2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetic acid
CID 59238394
2-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]acetic acid
CID 63892978
2-[2-[2-(2-tert-butyl-4-methylphenoxy)ethyl]-1,3-thiazol-4-yl]acetate
CID 7745506
2-[2-[2-(2-ethoxyphenoxy)ethyl]-1,3-thiazol-4-yl]acetate
CID 7745513
2-[2-[2-(ethylamino)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 94256908
2-[2-[2-(propan-2-ylamino)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 94260388
4-(chloromethyl)-2-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-1,3-thiazole
CID 43169736
2-[2-[4-(4-chlorophenoxy)butyl]-1,3-thiazol-4-yl]acetic acid
CID 82070583
2-[2-(2-methylprop-2-enyl)-1,3-thiazol-4-yl]acetic acid
CID 82054960
[2-[2-(2,4,6-trimethylphenoxy)ethyl]-1,3-thiazol-4-yl]methanol
CID 82154523

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,4,5-trimethylphenoxy)ethyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[2-(2,4,5-trimethylphenoxy)ethyl]-1,3-thiazol-4-yl]acetic acid (CID 82154399) is 2-[2-[2-(2,4,5-trimethylphenoxy)ethyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(2,4,5-trimethylphenoxy)ethyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(2,4,5-trimethylphenoxy)ethyl]-1,3-thiazol-4-yl]acetic acid is Cc1cc(C)c(OCCc2nc(CC(=O)O)cs2)cc1C.
What is the InChIKey of 2-[2-[2-(2,4,5-trimethylphenoxy)ethyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is KWJSOOUXUJZWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-10-6-12(3)14(7-11(10)2)20-5-4-15-17-13(9-21-15)8-16(18)19/h6-7,9H,4-5,8H2,1-3H3,(H,18,19).
What are the key properties of 2-[2-[2-(2,4,5-trimethylphenoxy)ethyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[2-(2,4,5-trimethylphenoxy)ethyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 305.40 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,4,5-trimethylphenoxy)ethyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 82154399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).