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

C13H12Cl2N2O2S — CID 103233818

IUPAC4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNCCc2ccc(Cl)cc2Cl)cs1
InChIInChI=1S/C13H12Cl2N2O2S/c14-9-2-1-8(11(15)5-9)3-4-16-6-10-7-20-12(17-10)13(18)19/h1-2,5,7,16H,3-4,6H2,(H,18,19)
InChIKeyWVKLMRFFIWABRX-UHFFFAOYSA-N
MW331.22 g/mol
LogP3.48
Rot. Bonds6

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

4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103233818) has the molecular formula C13H12Cl2N2O2S and a molecular weight of 331.22 g/mol. Its IUPAC name is 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103233818
Molecular FormulaC13H12Cl2N2O2S
Molecular Weight331.22 g/mol
Exact Mass330.00
IUPAC Name4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNCCc2ccc(Cl)cc2Cl)cs1
InChIInChI=1S/C13H12Cl2N2O2S/c14-9-2-1-8(11(15)5-9)3-4-16-6-10-7-20-12(17-10)13(18)19/h1-2,5,7,16H,3-4,6H2,(H,18,19)
InChIKeyWVKLMRFFIWABRX-UHFFFAOYSA-N
XLogP3.48
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid;hydrochloride
CID 17209952
4-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103233985
2-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 17209606
3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid
CID 103233798
4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103250366
4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
CID 103233787
4-[(2,5-dichlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid
CID 43664392
4-[2-(2,4-dichlorophenyl)ethylamino]butanoic acid
CID 43377886
4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266532
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713
2-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenoxy]acetic acid;hydrochloride
CID 17209910
2-(2,4-dichlorophenyl)-N-[(5-methyl-2-pyridinyl)methyl]ethanamine
CID 80707891

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid (CID 103233818) is 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(CNCCc2ccc(Cl)cc2Cl)cs1.
What is the InChIKey of 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is WVKLMRFFIWABRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2S/c14-9-2-1-8(11(15)5-9)3-4-16-6-10-7-20-12(17-10)13(18)19/h1-2,5,7,16H,3-4,6H2,(H,18,19).
What are the key properties of 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 331.22 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103233818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).