ethyl 2-[2-(trifluoromethylsulfanyl)ethylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate

C12H15F3N2O2S2 — CID 106433863

IUPACethyl 2-[2-(trifluoromethylsulfanyl)ethylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
SMILESCCOC(=O)C1CCc2sc(NCCSC(F)(F)F)nc21
InChIInChI=1S/C12H15F3N2O2S2/c1-2-19-10(18)7-3-4-8-9(7)17-11(21-8)16-5-6-20-12(13,14)15/h7H,2-6H2,1H3,(H,16,17)
InChIKeyNJPAGRUKCBTKMG-UHFFFAOYSA-N
MW340.39 g/mol
LogP3.40
Rot. Bonds6

About ethyl 2-[2-(trifluoromethylsulfanyl)ethylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate

ethyl 2-[2-(trifluoromethylsulfanyl)ethylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate (PubChem CID 106433863) has the molecular formula C12H15F3N2O2S2 and a molecular weight of 340.39 g/mol. Its IUPAC name is ethyl 2-[2-(trifluoromethylsulfanyl)ethylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(trifluoromethylsulfanyl)ethylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
PubChem CID106433863
Molecular FormulaC12H15F3N2O2S2
Molecular Weight340.39 g/mol
Exact Mass340.05
IUPAC Nameethyl 2-[2-(trifluoromethylsulfanyl)ethylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
SMILESCCOC(=O)C1CCc2sc(NCCSC(F)(F)F)nc21
InChIInChI=1S/C12H15F3N2O2S2/c1-2-19-10(18)7-3-4-8-9(7)17-11(21-8)16-5-6-20-12(13,14)15/h7H,2-6H2,1H3,(H,16,17)
InChIKeyNJPAGRUKCBTKMG-UHFFFAOYSA-N
XLogP3.40
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.40
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 2-[2-(trifluoromethylsulfanyl)ethylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-(trifluoromethylsulfanyl)ethylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate (CID 106433863) is ethyl 2-[2-(trifluoromethylsulfanyl)ethylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-(trifluoromethylsulfanyl)ethylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-(trifluoromethylsulfanyl)ethylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate is CCOC(=O)C1CCc2sc(NCCSC(F)(F)F)nc21.
What is the InChIKey of ethyl 2-[2-(trifluoromethylsulfanyl)ethylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate?
The InChIKey is NJPAGRUKCBTKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S2/c1-2-19-10(18)7-3-4-8-9(7)17-11(21-8)16-5-6-20-12(13,14)15/h7H,2-6H2,1H3,(H,16,17).
What are the key properties of ethyl 2-[2-(trifluoromethylsulfanyl)ethylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate?
ethyl 2-[2-(trifluoromethylsulfanyl)ethylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate has a molecular weight of 340.39 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(trifluoromethylsulfanyl)ethylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate is sourced from PubChem (CID 106433863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).