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

C18H15NO3S — CID 4980797

IUPAC4-methyl-2-[(4-phenylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(COc2ccc(-c3ccccc3)cc2)sc1C(=O)O
InChIInChI=1S/C18H15NO3S/c1-12-17(18(20)21)23-16(19-12)11-22-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,21)
InChIKeyODLKQPQEDIGXAP-UHFFFAOYSA-N
MW325.39 g/mol
LogP4.40
Rot. Bonds5

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

4-methyl-2-[(4-phenylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 4980797) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-methyl-2-[(4-phenylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[(4-phenylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID4980797
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name4-methyl-2-[(4-phenylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(COc2ccc(-c3ccccc3)cc2)sc1C(=O)O
InChIInChI=1S/C18H15NO3S/c1-12-17(18(20)21)23-16(19-12)11-22-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,21)
InChIKeyODLKQPQEDIGXAP-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-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 18593832
4-methyl-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid
CID 4980780
2-[(2-ethoxyphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980798
2-[(2-methoxyphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 53263581
N-(4-methoxyphenyl)-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28935560
4-[(4-methylphenoxy)methyl]-2-phenyl-1,3-thiazole-5-carboxylic acid
CID 82226795
4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
CID 9155283
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
4-methyl-2-[4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 20990595
4-methyl-2-[2-(2-phenylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 4874789
N'-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 55616426

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4-phenylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[(4-phenylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid (CID 4980797) is 4-methyl-2-[(4-phenylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[(4-phenylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[(4-phenylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(COc2ccc(-c3ccccc3)cc2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[(4-phenylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is ODLKQPQEDIGXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-12-17(18(20)21)23-16(19-12)11-22-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,21).
What are the key properties of 4-methyl-2-[(4-phenylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[(4-phenylphenoxy)methyl]-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 4-methyl-2-[(4-phenylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 4980797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).