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

C14H14ClNO3S — CID 4874788

IUPAC2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(OCCc2nc(C)c(C(=O)O)s2)ccc1Cl
InChIInChI=1S/C14H14ClNO3S/c1-8-7-10(3-4-11(8)15)19-6-5-12-16-9(2)13(20-12)14(17)18/h3-4,7H,5-6H2,1-2H3,(H,17,18)
InChIKeyKGXWWIKWEKHJDX-UHFFFAOYSA-N
MW311.79 g/mol
LogP3.73
Rot. Bonds5

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

2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 4874788) has the molecular formula C14H14ClNO3S and a molecular weight of 311.79 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID4874788
Molecular FormulaC14H14ClNO3S
Molecular Weight311.79 g/mol
Exact Mass311.04
IUPAC Name2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(OCCc2nc(C)c(C(=O)O)s2)ccc1Cl
InChIInChI=1S/C14H14ClNO3S/c1-8-7-10(3-4-11(8)15)19-6-5-12-16-9(2)13(20-12)14(17)18/h3-4,7H,5-6H2,1-2H3,(H,17,18)
InChIKeyKGXWWIKWEKHJDX-UHFFFAOYSA-N
XLogP3.73
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-(2-naphthalen-2-yloxyethyl)-1,3-thiazole-5-carboxylic acid
CID 94760593
2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154135
2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboximidamide
CID 82426922
2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154144
2-[2-(4-chloro-3-methylphenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9159872
4-methyl-2-[2-(3-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 82154153
ethyl 2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 46741030
2-[3-(3-fluorophenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154126
4-methyl-2-[2-(2-methylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 4874792
2-[2-[2-(3,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9155066
4-methyl-2-[2-(2,3,5-trimethylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 4980903
2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980916

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 4874788) is 2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1cc(OCCc2nc(C)c(C(=O)O)s2)ccc1Cl.
What is the InChIKey of 2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is KGXWWIKWEKHJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3S/c1-8-7-10(3-4-11(8)15)19-6-5-12-16-9(2)13(20-12)14(17)18/h3-4,7H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 311.79 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 4874788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).