ethyl 3-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-carboxylate

C11H15F3N2O3S — CID 79363581

IUPACethyl 3-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nsc1NCCOCC(F)(F)F
InChIInChI=1S/C11H15F3N2O3S/c1-3-19-10(17)8-7(2)16-20-9(8)15-4-5-18-6-11(12,13)14/h15H,3-6H2,1-2H3
InChIKeyNVLACXKYDUDMJZ-UHFFFAOYSA-N
MW312.31 g/mol
LogP2.62
Rot. Bonds7

About ethyl 3-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-carboxylate

ethyl 3-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-carboxylate (PubChem CID 79363581) has the molecular formula C11H15F3N2O3S and a molecular weight of 312.31 g/mol. Its IUPAC name is ethyl 3-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-carboxylate
PubChem CID79363581
Molecular FormulaC11H15F3N2O3S
Molecular Weight312.31 g/mol
Exact Mass312.08
IUPAC Nameethyl 3-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nsc1NCCOCC(F)(F)F
InChIInChI=1S/C11H15F3N2O3S/c1-3-19-10(17)8-7(2)16-20-9(8)15-4-5-18-6-11(12,13)14/h15H,3-6H2,1-2H3
InChIKeyNVLACXKYDUDMJZ-UHFFFAOYSA-N
XLogP2.62
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 52.62
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 ethyl 3-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-carboxylate (CID 79363581) is ethyl 3-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(C)nsc1NCCOCC(F)(F)F.
What is the InChIKey of ethyl 3-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-carboxylate?
The InChIKey is NVLACXKYDUDMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3S/c1-3-19-10(17)8-7(2)16-20-9(8)15-4-5-18-6-11(12,13)14/h15H,3-6H2,1-2H3.
What are the key properties of ethyl 3-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-carboxylate?
ethyl 3-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-carboxylate has a molecular weight of 312.31 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 79363581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).