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

C15H17NO3S — CID 4980780

IUPAC4-methyl-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(COc2ccc(C(C)C)cc2)sc1C(=O)O
InChIInChI=1S/C15H17NO3S/c1-9(2)11-4-6-12(7-5-11)19-8-13-16-10(3)14(20-13)15(17)18/h4-7,9H,8H2,1-3H3,(H,17,18)
InChIKeyZYWGPAKLMHNZPG-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.85
Rot. Bonds5

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

4-methyl-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 4980780) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-methyl-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID4980780
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name4-methyl-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(COc2ccc(C(C)C)cc2)sc1C(=O)O
InChIInChI=1S/C15H17NO3S/c1-9(2)11-4-6-12(7-5-11)19-8-13-16-10(3)14(20-13)15(17)18/h4-7,9H,8H2,1-3H3,(H,17,18)
InChIKeyZYWGPAKLMHNZPG-UHFFFAOYSA-N
XLogP3.85
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.85
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-phenylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid
CID 4980797
2-[(4-chlorophenoxy)methyl]-4-methyl-N,N-di(propan-2-yl)-1,3-thiazole-5-carboxamide
CID 56530490
4-methyl-2-[2-(3-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 82154153
4-methyl-2-[(3-methylphenoxy)methyl]-N-(4-propan-2-ylphenyl)-1,3-thiazole-5-carboxamide
CID 46741080
2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154144
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
2-(methoxymethyl)-4-methyl-N-(4-propan-2-ylphenyl)-1,3-thiazole-5-carboxamide
CID 110374872
(2R)-2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 119368687
4-methyl-N-(3-methylbutyl)-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28936080
2-[(4-chlorophenoxy)methyl]-4-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 51962865

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid (CID 4980780) is 4-methyl-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(COc2ccc(C(C)C)cc2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZYWGPAKLMHNZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-9(2)11-4-6-12(7-5-11)19-8-13-16-10(3)14(20-13)15(17)18/h4-7,9H,8H2,1-3H3,(H,17,18).
What are the key properties of 4-methyl-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 3.85, 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-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 4980780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).