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

C15H17NO3S — CID 83969593

IUPAC4-methyl-2-[(4-propoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCCCOc1ccc(Cc2nc(C)c(C(=O)O)s2)cc1
InChIInChI=1S/C15H17NO3S/c1-3-8-19-12-6-4-11(5-7-12)9-13-16-10(2)14(20-13)15(17)18/h4-7H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyUAHUURLHIJKLBR-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.53
Rot. Bonds6

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

4-methyl-2-[(4-propoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 83969593) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-methyl-2-[(4-propoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[(4-propoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID83969593
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name4-methyl-2-[(4-propoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCCCOc1ccc(Cc2nc(C)c(C(=O)O)s2)cc1
InChIInChI=1S/C15H17NO3S/c1-3-8-19-12-6-4-11(5-7-12)9-13-16-10(2)14(20-13)15(17)18/h4-7H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyUAHUURLHIJKLBR-UHFFFAOYSA-N
XLogP3.53
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-(4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 4980405
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-[(4-butoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid;ethane
CID 143933460
2-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55657916
4-methyl-2-[2-oxo-2-[(3-propoxyphenyl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 9147936
2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4874788
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-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154135
1-[2-[(4-ethylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 82121319
ethyl 2-benzyl-4-methyl-1,3-thiazole-5-carboxylate
CID 7454215

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4-propoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[(4-propoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid (CID 83969593) is 4-methyl-2-[(4-propoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[(4-propoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[(4-propoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid is CCCOc1ccc(Cc2nc(C)c(C(=O)O)s2)cc1.
What is the InChIKey of 4-methyl-2-[(4-propoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is UAHUURLHIJKLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-3-8-19-12-6-4-11(5-7-12)9-13-16-10(2)14(20-13)15(17)18/h4-7H,3,8-9H2,1-2H3,(H,17,18).
What are the key properties of 4-methyl-2-[(4-propoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[(4-propoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-propoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 83969593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).