4-[[1-(4-ethylphenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid

C15H18N2O2S — CID 103241787

IUPAC4-[[1-(4-ethylphenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCc1ccc(C(C)NCc2csc(C(=O)O)n2)cc1
InChIInChI=1S/C15H18N2O2S/c1-3-11-4-6-12(7-5-11)10(2)16-8-13-9-20-14(17-13)15(18)19/h4-7,9-10,16H,3,8H2,1-2H3,(H,18,19)
InChIKeyHZMAAWZAXQJYHM-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.25
Rot. Bonds6

About 4-[[1-(4-ethylphenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid

4-[[1-(4-ethylphenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103241787) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 4-[[1-(4-ethylphenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(4-ethylphenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103241787
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name4-[[1-(4-ethylphenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCc1ccc(C(C)NCc2csc(C(=O)O)n2)cc1
InChIInChI=1S/C15H18N2O2S/c1-3-11-4-6-12(7-5-11)10(2)16-8-13-9-20-14(17-13)15(18)19/h4-7,9-10,16H,3,8H2,1-2H3,(H,18,19)
InChIKeyHZMAAWZAXQJYHM-UHFFFAOYSA-N
XLogP3.25
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[1-(4-ethylphenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid with MolForge

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Related Compounds

4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103258113
4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103257697
4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458
4-[(4-phenylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103246064
4-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103233985
4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103246287
4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103244696
4-[(heptan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103247348
4-[(hexan-3-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103248470
4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 106388957
4-[[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103262575
4-[(3-ethylanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103236150

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-ethylphenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[1-(4-ethylphenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid (CID 103241787) is 4-[[1-(4-ethylphenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[1-(4-ethylphenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[1-(4-ethylphenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid is CCc1ccc(C(C)NCc2csc(C(=O)O)n2)cc1.
What is the InChIKey of 4-[[1-(4-ethylphenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is HZMAAWZAXQJYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-3-11-4-6-12(7-5-11)10(2)16-8-13-9-20-14(17-13)15(18)19/h4-7,9-10,16H,3,8H2,1-2H3,(H,18,19).
What are the key properties of 4-[[1-(4-ethylphenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[1-(4-ethylphenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 290.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-ethylphenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103241787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).