ethyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate

C11H13F3N2O3S2 — CID 106433873

IUPACethyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NCCSC(F)(F)F)sc1C(C)=O
InChIInChI=1S/C11H13F3N2O3S2/c1-3-19-9(18)7-8(6(2)17)21-10(16-7)15-4-5-20-11(12,13)14/h3-5H2,1-2H3,(H,15,16)
InChIKeyHDSKTTWVHFQFOT-UHFFFAOYSA-N
MW342.36 g/mol
LogP3.19
Rot. Bonds7

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

ethyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate (PubChem CID 106433873) has the molecular formula C11H13F3N2O3S2 and a molecular weight of 342.36 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate
PubChem CID106433873
Molecular FormulaC11H13F3N2O3S2
Molecular Weight342.36 g/mol
Exact Mass342.03
IUPAC Nameethyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NCCSC(F)(F)F)sc1C(C)=O
InChIInChI=1S/C11H13F3N2O3S2/c1-3-19-9(18)7-8(6(2)17)21-10(16-7)15-4-5-20-11(12,13)14/h3-5H2,1-2H3,(H,15,16)
InChIKeyHDSKTTWVHFQFOT-UHFFFAOYSA-N
XLogP3.19
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate (CID 106433873) is ethyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(NCCSC(F)(F)F)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is HDSKTTWVHFQFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3S2/c1-3-19-9(18)7-8(6(2)17)21-10(16-7)15-4-5-20-11(12,13)14/h3-5H2,1-2H3,(H,15,16).
What are the key properties of ethyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 342.36 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106433873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).