4-[[(3-ethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid

C14H16N2O3S — CID 103240021

IUPAC4-[[(3-ethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCOc1cccc(CNCc2csc(C(=O)O)n2)c1
InChIInChI=1S/C14H16N2O3S/c1-2-19-12-5-3-4-10(6-12)7-15-8-11-9-20-13(16-11)14(17)18/h3-6,9,15H,2,7-8H2,1H3,(H,17,18)
InChIKeyJPNOSISVCZOFCK-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.53
Rot. Bonds7

About 4-[[(3-ethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid

4-[[(3-ethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103240021) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-[[(3-ethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-ethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103240021
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name4-[[(3-ethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCOc1cccc(CNCc2csc(C(=O)O)n2)c1
InChIInChI=1S/C14H16N2O3S/c1-2-19-12-5-3-4-10(6-12)7-15-8-11-9-20-13(16-11)14(17)18/h3-6,9,15H,2,7-8H2,1H3,(H,17,18)
InChIKeyJPNOSISVCZOFCK-UHFFFAOYSA-N
XLogP2.53
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine
CID 115586619
4-[[(2-methoxy-4-pyridinyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103250201
4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103238935
4-[[(3-ethoxyphenyl)methylamino]methyl]phenol
CID 60777598
4-[[(4-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103268504
4-[(3-ethylanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103236150
1-(3-ethoxyphenyl)-N-[(6-methoxy-2-pyridinyl)methyl]methanamine
CID 63378526
1-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 60776460
4-[[(3-ethoxyphenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 103240004
4-[(3-acetamidophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664317
N-[(3-ethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 2227150
6-[(3-ethoxyphenyl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 75513273

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-ethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[(3-ethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid (CID 103240021) is 4-[[(3-ethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[(3-ethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[(3-ethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid is CCOc1cccc(CNCc2csc(C(=O)O)n2)c1.
What is the InChIKey of 4-[[(3-ethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is JPNOSISVCZOFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-2-19-12-5-3-4-10(6-12)7-15-8-11-9-20-13(16-11)14(17)18/h3-6,9,15H,2,7-8H2,1H3,(H,17,18).
What are the key properties of 4-[[(3-ethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[(3-ethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-ethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103240021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).