ethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-1,3-thiazole-4-carboxylate

C16H16Cl2N2O4S — CID 55333613

IUPACethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CCCOc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C16H16Cl2N2O4S/c1-2-23-15(22)12-9-25-16(19-12)20-14(21)4-3-7-24-13-6-5-10(17)8-11(13)18/h5-6,8-9H,2-4,7H2,1H3,(H,19,20,21)
InChIKeyFGEYJKYJIYOHGF-UHFFFAOYSA-N
MW403.29 g/mol
LogP4.42
Rot. Bonds8

About ethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-1,3-thiazole-4-carboxylate

ethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-1,3-thiazole-4-carboxylate (PubChem CID 55333613) has the molecular formula C16H16Cl2N2O4S and a molecular weight of 403.29 g/mol. Its IUPAC name is ethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-1,3-thiazole-4-carboxylate
PubChem CID55333613
Molecular FormulaC16H16Cl2N2O4S
Molecular Weight403.29 g/mol
Exact Mass402.02
IUPAC Nameethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CCCOc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C16H16Cl2N2O4S/c1-2-23-15(22)12-9-25-16(19-12)20-14(21)4-3-7-24-13-6-5-10(17)8-11(13)18/h5-6,8-9H,2-4,7H2,1H3,(H,19,20,21)
InChIKeyFGEYJKYJIYOHGF-UHFFFAOYSA-N
XLogP4.42
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dichlorophenoxy)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 19183987
ethyl 5-acetyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylthiophene-3-carboxylate
CID 3641317
4-(2,4-dichlorophenoxy)-N-ethoxybutanamide
CID 52540404
ethyl 2-[1-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate
CID 78943001
4-(2,4-dichlorophenoxy)-N-[3-(propanoylamino)phenyl]butanamide
CID 17188242
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-(4-chloro-2-methylphenoxy)butanamide
CID 3567605
4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]butanamide
CID 19206344
ethyl 2-[[2-(4-methylphenyl)acetyl]amino]-1,3-thiazole-4-carboxylate
CID 43951121
1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924
ethyl 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19188491
4-(2,4-dichlorophenoxy)-N-(2-ethylphenyl)butanamide
CID 2838387
4-(2-ethoxyphenoxy)-N-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 2679260

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-1,3-thiazole-4-carboxylate (CID 55333613) is ethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)CCCOc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of ethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is FGEYJKYJIYOHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O4S/c1-2-23-15(22)12-9-25-16(19-12)20-14(21)4-3-7-24-13-6-5-10(17)8-11(13)18/h5-6,8-9H,2-4,7H2,1H3,(H,19,20,21).
What are the key properties of ethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-1,3-thiazole-4-carboxylate?
ethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 403.29 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55333613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).