ethyl 2-amino-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxylate

C7H9F3N2O2S — CID 70930827

IUPACethyl 2-amino-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1SC(N)=NC1C(F)(F)F
InChIInChI=1S/C7H9F3N2O2S/c1-2-14-5(13)3-4(7(8,9)10)12-6(11)15-3/h3-4H,2H2,1H3,(H2,11,12)
InChIKeyKXUWGEWKPDZFRX-UHFFFAOYSA-N
MW242.22 g/mol
LogP0.91
Rot. Bonds2

About ethyl 2-amino-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxylate

ethyl 2-amino-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxylate (PubChem CID 70930827) has the molecular formula C7H9F3N2O2S and a molecular weight of 242.22 g/mol. Its IUPAC name is ethyl 2-amino-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxylate
PubChem CID70930827
Molecular FormulaC7H9F3N2O2S
Molecular Weight242.22 g/mol
Exact Mass242.03
IUPAC Nameethyl 2-amino-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1SC(N)=NC1C(F)(F)F
InChIInChI=1S/C7H9F3N2O2S/c1-2-14-5(13)3-4(7(8,9)10)12-6(11)15-3/h3-4H,2H2,1H3,(H2,11,12)
InChIKeyKXUWGEWKPDZFRX-UHFFFAOYSA-N
XLogP0.91
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)acetate
CID 13590071
Ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)acetate
CID 15038778
Ethyl 2-amino-5-methyl-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 89272039
Ethyl 2-amino-4-ethyl-4,5-dihydro-1,3-thiazole-5-carboxylate
CID 139472266
Ethyl 2-amino-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate
CID 45076185
ethyl (4S,5S)-2-amino-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate
CID 93488824
ethyl (4S,5R)-2-amino-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate
CID 93488825
ethyl (4R,5S)-2-amino-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate
CID 93488826
ethyl (4R,5R)-2-amino-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate
CID 93488827
methyl 2-[(4R)-2-amino-4,5-dihydro-1,3-thiazol-4-yl]acetate
CID 124397262
methyl 2-[(4S)-2-amino-4,5-dihydro-1,3-thiazol-4-yl]acetate
CID 124397263

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-amino-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxylate (CID 70930827) is ethyl 2-amino-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxylate is CCOC(=O)C1SC(N)=NC1C(F)(F)F.
What is the InChIKey of ethyl 2-amino-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxylate?
The InChIKey is KXUWGEWKPDZFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O2S/c1-2-14-5(13)3-4(7(8,9)10)12-6(11)15-3/h3-4H,2H2,1H3,(H2,11,12).
What are the key properties of ethyl 2-amino-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxylate?
ethyl 2-amino-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxylate has a molecular weight of 242.22 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 70930827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).