[1-(2-methoxyethylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate

C11H14Cl2N2O4S — CID 3220391

IUPAC[1-(2-methoxyethylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESCCC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCCOC
InChIInChI=1S/C11H14Cl2N2O4S/c1-3-6(10(16)14-4-5-18-2)19-11(17)8-7(12)9(13)20-15-8/h6H,3-5H2,1-2H3,(H,14,16)
InChIKeyDFTWKVXYZJNVSG-UHFFFAOYSA-N
MW341.22 g/mol
LogP2.15
Rot. Bonds7

About [1-(2-methoxyethylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate

[1-(2-methoxyethylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate (PubChem CID 3220391) has the molecular formula C11H14Cl2N2O4S and a molecular weight of 341.22 g/mol. Its IUPAC name is [1-(2-methoxyethylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate.

Molecular Properties

Compound Name[1-(2-methoxyethylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
PubChem CID3220391
Molecular FormulaC11H14Cl2N2O4S
Molecular Weight341.22 g/mol
Exact Mass340.01
IUPAC Name[1-(2-methoxyethylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESCCC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCCOC
InChIInChI=1S/C11H14Cl2N2O4S/c1-3-6(10(16)14-4-5-18-2)19-11(17)8-7(12)9(13)20-15-8/h6H,3-5H2,1-2H3,(H,14,16)
InChIKeyDFTWKVXYZJNVSG-UHFFFAOYSA-N
XLogP2.15
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 52.15
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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Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The IUPAC name of [1-(2-methoxyethylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate (CID 3220391) is [1-(2-methoxyethylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate.
What is the SMILES notation for [1-(2-methoxyethylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The canonical SMILES for [1-(2-methoxyethylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate is CCC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCCOC.
What is the InChIKey of [1-(2-methoxyethylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The InChIKey is DFTWKVXYZJNVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2N2O4S/c1-3-6(10(16)14-4-5-18-2)19-11(17)8-7(12)9(13)20-15-8/h6H,3-5H2,1-2H3,(H,14,16).
What are the key properties of [1-(2-methoxyethylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
[1-(2-methoxyethylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate has a molecular weight of 341.22 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyethylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate is sourced from PubChem (CID 3220391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).