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

C8H12N2O3S — CID 82068963

IUPAC5-[[2-hydroxyethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(CCO)Cc1scnc1C(=O)O
InChIInChI=1S/C8H12N2O3S/c1-10(2-3-11)4-6-7(8(12)13)9-5-14-6/h5,11H,2-4H2,1H3,(H,12,13)
InChIKeyJPPUJTSFWLROAF-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.27
Rot. Bonds5

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

5-[[2-hydroxyethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 82068963) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 5-[[2-hydroxyethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[2-hydroxyethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID82068963
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name5-[[2-hydroxyethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(CCO)Cc1scnc1C(=O)O
InChIInChI=1S/C8H12N2O3S/c1-10(2-3-11)4-6-7(8(12)13)9-5-14-6/h5,11H,2-4H2,1H3,(H,12,13)
InChIKeyJPPUJTSFWLROAF-UHFFFAOYSA-N
XLogP0.27
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(carboxymethyl)-1,3-thiazole-4-carboxylic acid
CID 82405580
5-(4-hydroxybut-1-enyl)-1,3-thiazole-4-carboxylic acid
CID 170476296
2-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]ethoxy]ethanol
CID 63837503
5-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 117214552
N-methyl-2-(4-methyl-1,3-thiazol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 134709892
5-[(cyclopropylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 117214529
3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propanethioamide
CID 63838147
5-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid
CID 117214584
2-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-3-carboxylic acid
CID 82187670
5-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-1,3-thiazole-4-carboxylic acid
CID 113391925
5-[methyl(4-methylpentan-2-yl)sulfamoyl]-1,3-thiazole-4-carboxylic acid
CID 113391960
2-[2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]acetic acid
CID 115462913

Frequently Asked Questions

What is the IUPAC name of 5-[[2-hydroxyethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[2-hydroxyethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 82068963) is 5-[[2-hydroxyethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[2-hydroxyethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[2-hydroxyethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is CN(CCO)Cc1scnc1C(=O)O.
What is the InChIKey of 5-[[2-hydroxyethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JPPUJTSFWLROAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-10(2-3-11)4-6-7(8(12)13)9-5-14-6/h5,11H,2-4H2,1H3,(H,12,13).
What are the key properties of 5-[[2-hydroxyethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
5-[[2-hydroxyethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 216.26 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-hydroxyethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 82068963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).