2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid

C18H15NO3S — CID 82227035

IUPAC2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(-c2nc(COc3ccccc3)c(C(=O)O)s2)cc1
InChIInChI=1S/C18H15NO3S/c1-12-7-9-13(10-8-12)17-19-15(16(23-17)18(20)21)11-22-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,20,21)
InChIKeyLQXHPPUEIUJFGH-UHFFFAOYSA-N
MW325.39 g/mol
LogP4.40
Rot. Bonds5

About 2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid

2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82227035) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID82227035
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(-c2nc(COc3ccccc3)c(C(=O)O)s2)cc1
InChIInChI=1S/C18H15NO3S/c1-12-7-9-13(10-8-12)17-19-15(16(23-17)18(20)21)11-22-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,20,21)
InChIKeyLQXHPPUEIUJFGH-UHFFFAOYSA-N
XLogP4.40
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-methylphenoxy)methyl]-2-phenyl-1,3-thiazole-5-carboxylic acid
CID 82226795
4-(phenoxymethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82226748
4-methyl-2-[4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 20990595
2-(4-aminophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114358831
2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114359955
2-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20990507
4-ethyl-2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 20984956
2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20984131
2-[4-[(3-methoxyphenoxy)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980611
4-(methoxymethyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylic acid
CID 82227122
4-[2-(4-methylphenyl)ethyl]-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
CID 82227065
4-ethyl-2-[3-(naphthalen-1-ylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20987863

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid (CID 82227035) is 2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid is Cc1ccc(-c2nc(COc3ccccc3)c(C(=O)O)s2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is LQXHPPUEIUJFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-12-7-9-13(10-8-12)17-19-15(16(23-17)18(20)21)11-22-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,20,21).
What are the key properties of 2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid?
2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 325.39 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82227035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).