4-methyl-2-[2-(2,3,5-trimethylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid

C16H19NO3S — CID 4980903

IUPAC4-methyl-2-[2-(2,3,5-trimethylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(C)c(C)c(OCCc2nc(C)c(C(=O)O)s2)c1
InChIInChI=1S/C16H19NO3S/c1-9-7-10(2)11(3)13(8-9)20-6-5-14-17-12(4)15(21-14)16(18)19/h7-8H,5-6H2,1-4H3,(H,18,19)
InChIKeyXTAIGYFVONTKHZ-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.70
Rot. Bonds5

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

4-methyl-2-[2-(2,3,5-trimethylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 4980903) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-methyl-2-[2-(2,3,5-trimethylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[2-(2,3,5-trimethylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID4980903
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name4-methyl-2-[2-(2,3,5-trimethylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(C)c(C)c(OCCc2nc(C)c(C(=O)O)s2)c1
InChIInChI=1S/C16H19NO3S/c1-9-7-10(2)11(3)13(8-9)20-6-5-14-17-12(4)15(21-14)16(18)19/h7-8H,5-6H2,1-4H3,(H,18,19)
InChIKeyXTAIGYFVONTKHZ-UHFFFAOYSA-N
XLogP3.70
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[2-(2-methylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 4874792
1-[4-methyl-2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-5-yl]ethanone
CID 82426991
4-methyl-2-[4-[(2,3,5-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid
CID 4980614
[4-methyl-2-[2-(2,3,5-trimethylphenoxy)ethyl]-1,3-thiazol-5-yl]methanamine
CID 82426978
4-methyl-2-[2-(2-phenylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 4874789
2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4874788
2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154144
4-methyl-2-(2-naphthalen-2-yloxyethyl)-1,3-thiazole-5-carboxylic acid
CID 94760593
2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980916
2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154135
4-methyl-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-5-carboxylic acid
CID 82154141
4-methyl-2-[2-(3-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 82154153

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(2,3,5-trimethylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[2-(2,3,5-trimethylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid (CID 4980903) is 4-methyl-2-[2-(2,3,5-trimethylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[2-(2,3,5-trimethylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[2-(2,3,5-trimethylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid is Cc1cc(C)c(C)c(OCCc2nc(C)c(C(=O)O)s2)c1.
What is the InChIKey of 4-methyl-2-[2-(2,3,5-trimethylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is XTAIGYFVONTKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-9-7-10(2)11(3)13(8-9)20-6-5-14-17-12(4)15(21-14)16(18)19/h7-8H,5-6H2,1-4H3,(H,18,19).
What are the key properties of 4-methyl-2-[2-(2,3,5-trimethylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[2-(2,3,5-trimethylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(2,3,5-trimethylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 4980903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).