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

C9H11F3N2O2S2 — CID 106432552

IUPACethyl 5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1NCCSC(F)(F)F
InChIInChI=1S/C9H11F3N2O2S2/c1-2-16-8(15)6-7(17-5-14-6)13-3-4-18-9(10,11)12/h5,13H,2-4H2,1H3
InChIKeyBWHHSJMBXZKAMI-UHFFFAOYSA-N
MW300.33 g/mol
LogP2.98
Rot. Bonds6

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

ethyl 5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate (PubChem CID 106432552) has the molecular formula C9H11F3N2O2S2 and a molecular weight of 300.33 g/mol. Its IUPAC name is ethyl 5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate
PubChem CID106432552
Molecular FormulaC9H11F3N2O2S2
Molecular Weight300.33 g/mol
Exact Mass300.02
IUPAC Nameethyl 5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1NCCSC(F)(F)F
InChIInChI=1S/C9H11F3N2O2S2/c1-2-16-8(15)6-7(17-5-14-6)13-3-4-18-9(10,11)12/h5,13H,2-4H2,1H3
InChIKeyBWHHSJMBXZKAMI-UHFFFAOYSA-N
XLogP2.98
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.98
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

Ethyl 5-amino-1,3-thiazole-4-carboxylate
CID 12620181
Methyl 5-(methylamino)thiazole-4-carboxylate
CID 12792584
US10752598, Example 14
CID 126482862
US11390631, Example 335
CID 126482463
Ethyl 5-(methylamino)-1,3-thiazole-4-carboxylate
CID 54593333
Ethyl 2-methyl-5-(methylamino)thiazole-4-carboxylate
CID 14616139
methyl 5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 89726179
Methyl 5-(3-methylpiperazin-1-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 89726180
methyl 5-[(3R)-3-ethylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 117834413
Ethyl 5-(oxan-3-ylamino)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 135324244
ethyl 5-[[(3R)-oxan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 140768047
methyl 5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 141746544

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate (CID 106432552) is ethyl 5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1ncsc1NCCSC(F)(F)F.
What is the InChIKey of ethyl 5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is BWHHSJMBXZKAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S2/c1-2-16-8(15)6-7(17-5-14-6)13-3-4-18-9(10,11)12/h5,13H,2-4H2,1H3.
What are the key properties of ethyl 5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate?
ethyl 5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 300.33 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106432552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).