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

C13H13NO3S — CID 82225632

IUPAC4-[(3-ethylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1cccc(OCc2ncsc2C(=O)O)c1
InChIInChI=1S/C13H13NO3S/c1-2-9-4-3-5-10(6-9)17-7-11-12(13(15)16)18-8-14-11/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKeyVJWPTFCOGQRFNR-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.98
Rot. Bonds5

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

4-[(3-ethylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 82225632) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-[(3-ethylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-ethylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID82225632
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name4-[(3-ethylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1cccc(OCc2ncsc2C(=O)O)c1
InChIInChI=1S/C13H13NO3S/c1-2-9-4-3-5-10(6-9)17-7-11-12(13(15)16)18-8-14-11/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKeyVJWPTFCOGQRFNR-UHFFFAOYSA-N
XLogP2.98
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 82480528
2-[(3-ethylphenoxy)methyl]-6-(methylamino)pyrimidine-4-carboxylic acid
CID 82169750
4-[(3-ethylphenoxy)methyl]-N-methylthiadiazol-5-amine
CID 62195346
4-ethyl-2-[(3-ethylphenoxy)methyl]-1,3-thiazole-5-carbohydrazide
CID 82428920
2-amino-4-[(3-ethylphenoxy)methyl]-6-methylpyrimidine-5-carboxamide
CID 54850457
1-ethyl-3-(3-phenoxypropoxy)benzene
CID 64765118
3-(3-ethylphenoxy)-1-phenylpropan-1-one
CID 116692020
3-[(3-ethylphenoxy)methyl]-4-methyl-1,2,5-oxadiazole
CID 64765480
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483
2-(3-ethylphenoxy)-N'-methylacetohydrazide
CID 116820670
4-(3-ethylphenoxy)pyridine-2-carboxylic acid
CID 43326028
4-[(3-ethylphenoxy)methyl]-N-propylthiadiazol-5-amine
CID 55045166

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[(3-ethylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid (CID 82225632) is 4-[(3-ethylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[(3-ethylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[(3-ethylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid is CCc1cccc(OCc2ncsc2C(=O)O)c1.
What is the InChIKey of 4-[(3-ethylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is VJWPTFCOGQRFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-2-9-4-3-5-10(6-9)17-7-11-12(13(15)16)18-8-14-11/h3-6,8H,2,7H2,1H3,(H,15,16).
What are the key properties of 4-[(3-ethylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid?
4-[(3-ethylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82225632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).