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

C15H18N2O3S — CID 82135829

IUPAC2-[[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(CCO)Cc1ccccc1Cc1nc(C(=O)O)cs1
InChIInChI=1S/C15H18N2O3S/c1-17(6-7-18)9-12-5-3-2-4-11(12)8-14-16-13(10-21-14)15(19)20/h2-5,10,18H,6-9H2,1H3,(H,19,20)
InChIKeyCFPYDAHROOBYGZ-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.86
Rot. Bonds7

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

2-[[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 82135829) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID82135829
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name2-[[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(CCO)Cc1ccccc1Cc1nc(C(=O)O)cs1
InChIInChI=1S/C15H18N2O3S/c1-17(6-7-18)9-12-5-3-2-4-11(12)8-14-16-13(10-21-14)15(19)20/h2-5,10,18H,6-9H2,1H3,(H,19,20)
InChIKeyCFPYDAHROOBYGZ-UHFFFAOYSA-N
XLogP1.86
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 94722810
2-benzyl-1,3-thiazole-4-carboxylic acid;ethane
CID 91419300
2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 94722889
2-[2-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82295816
2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 39160003
2-[(N-ethylanilino)methyl]-1,3-thiazole-4-carboxylic acid
CID 39160028
2-[2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid
CID 39160100
2-[(dipropylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 39159949
2-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 70769685
2-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 138003767
2-[(2,5-difluorophenyl)methyl]-1,3-thiazole-4-carboxylic acid
CID 82482171
2-benzyl-N-ethyl-1,3-thiazole-4-carboxamide
CID 38018562

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid (CID 82135829) is 2-[[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid is CN(CCO)Cc1ccccc1Cc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CFPYDAHROOBYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-17(6-7-18)9-12-5-3-2-4-11(12)8-14-16-13(10-21-14)15(19)20/h2-5,10,18H,6-9H2,1H3,(H,19,20).
What are the key properties of 2-[[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 306.39 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 82135829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).