ethyl 2-[2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate

C12H11F3N4O3S — CID 19508186

IUPACethyl 2-[2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cc(C(F)(F)F)[nH]n2)n1
InChIInChI=1S/C12H11F3N4O3S/c1-2-22-9(20)3-6-5-23-11(16-6)17-10(21)7-4-8(19-18-7)12(13,14)15/h4-5H,2-3H2,1H3,(H,18,19)(H,16,17,21)
InChIKeyGTKLXPHEOQFDAL-UHFFFAOYSA-N
MW348.31 g/mol
LogP2.24
Rot. Bonds5

About ethyl 2-[2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 19508186) has the molecular formula C12H11F3N4O3S and a molecular weight of 348.31 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID19508186
Molecular FormulaC12H11F3N4O3S
Molecular Weight348.31 g/mol
Exact Mass348.05
IUPAC Nameethyl 2-[2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cc(C(F)(F)F)[nH]n2)n1
InChIInChI=1S/C12H11F3N4O3S/c1-2-22-9(20)3-6-5-23-11(16-6)17-10(21)7-4-8(19-18-7)12(13,14)15/h4-5H,2-3H2,1H3,(H,18,19)(H,16,17,21)
InChIKeyGTKLXPHEOQFDAL-UHFFFAOYSA-N
XLogP2.24
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 19508186) is ethyl 2-[2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2cc(C(F)(F)F)[nH]n2)n1.
What is the InChIKey of ethyl 2-[2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is GTKLXPHEOQFDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O3S/c1-2-22-9(20)3-6-5-23-11(16-6)17-10(21)7-4-8(19-18-7)12(13,14)15/h4-5H,2-3H2,1H3,(H,18,19)(H,16,17,21).
What are the key properties of ethyl 2-[2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 348.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19508186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).