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

C14H14ClNO3S — CID 94760699

IUPAC2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(OCCc2nc(C(=O)O)cs2)cc(C)c1Cl
InChIInChI=1S/C14H14ClNO3S/c1-8-5-10(6-9(2)13(8)15)19-4-3-12-16-11(7-20-12)14(17)18/h5-7H,3-4H2,1-2H3,(H,17,18)
InChIKeyNYSSOUZAECILDS-UHFFFAOYSA-N
MW311.79 g/mol
LogP3.73
Rot. Bonds5

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

2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 94760699) has the molecular formula C14H14ClNO3S and a molecular weight of 311.79 g/mol. Its IUPAC name is 2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID94760699
Molecular FormulaC14H14ClNO3S
Molecular Weight311.79 g/mol
Exact Mass311.04
IUPAC Name2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(OCCc2nc(C(=O)O)cs2)cc(C)c1Cl
InChIInChI=1S/C14H14ClNO3S/c1-8-5-10(6-9(2)13(8)15)19-4-3-12-16-11(7-20-12)14(17)18/h5-7H,3-4H2,1-2H3,(H,17,18)
InChIKeyNYSSOUZAECILDS-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

2-[3-(3-methylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 82054904
2-[3-(4-ethylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 82054905
sodium;2-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]-1,3-thiazole-4-carboxylic acid;hydride
CID 173183475
2-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82303210
2-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22680749
1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]triazole-4-carboxylic acid
CID 43369912
2-[2-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82295816
2-[(3,4-dimethylphenyl)methyl]-1,3-thiazole-4-carboxylic acid
CID 62900341
2-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22686982
2-[2-(4-ethylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82302250
4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid
CID 175656993
2-(3-iminopentyl)-1,3-thiazole-4-carboxylic acid
CID 174652890

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid (CID 94760699) is 2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid is Cc1cc(OCCc2nc(C(=O)O)cs2)cc(C)c1Cl.
What is the InChIKey of 2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NYSSOUZAECILDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3S/c1-8-5-10(6-9(2)13(8)15)19-4-3-12-16-11(7-20-12)14(17)18/h5-7H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-thiazole-4-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-3,5-dimethylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 94760699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).