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

C16H19NO3S — CID 82226758

IUPAC4-[(4-ethylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCCc1ccc(OCc2nc(C(C)C)sc2C(=O)O)cc1
InChIInChI=1S/C16H19NO3S/c1-4-11-5-7-12(8-6-11)20-9-13-14(16(18)19)21-15(17-13)10(2)3/h5-8,10H,4,9H2,1-3H3,(H,18,19)
InChIKeyAIWGIUFJPNXSGR-UHFFFAOYSA-N
MW305.40 g/mol
LogP4.11
Rot. Bonds6

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

4-[(4-ethylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 82226758) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-[(4-ethylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-ethylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID82226758
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name4-[(4-ethylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCCc1ccc(OCc2nc(C(C)C)sc2C(=O)O)cc1
InChIInChI=1S/C16H19NO3S/c1-4-11-5-7-12(8-6-11)20-9-13-14(16(18)19)21-15(17-13)10(2)3/h5-8,10H,4,9H2,1-3H3,(H,18,19)
InChIKeyAIWGIUFJPNXSGR-UHFFFAOYSA-N
XLogP4.11
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(phenoxymethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82226748
4-[(4-methylphenoxy)methyl]-2-phenyl-1,3-thiazole-5-carboxylic acid
CID 82226795
2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 82227035
4-[(4-ethylphenoxy)methyl]benzoic acid
CID 585022
2-(1-methoxyethyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114360098
5-(4-ethoxyphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 106510956
4-methyl-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid
CID 4980780
4-[(4-methoxyphenoxy)methyl]thiadiazole-5-carboxylic acid
CID 117214385
4-(methoxymethyl)-2-(1-methoxypropan-2-yl)-1,3-thiazole-5-carboxylic acid
CID 114360811
4-[(4-butoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid;ethane
CID 143933460
1-ethyl-4-[(4-propan-2-ylphenyl)methoxy]benzene
CID 59709478
2-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9158614

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[(4-ethylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid (CID 82226758) is 4-[(4-ethylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[(4-ethylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[(4-ethylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid is CCc1ccc(OCc2nc(C(C)C)sc2C(=O)O)cc1.
What is the InChIKey of 4-[(4-ethylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is AIWGIUFJPNXSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-4-11-5-7-12(8-6-11)20-9-13-14(16(18)19)21-15(17-13)10(2)3/h5-8,10H,4,9H2,1-3H3,(H,18,19).
What are the key properties of 4-[(4-ethylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid?
4-[(4-ethylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82226758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).