ethyl 2-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylate

C11H12F3N3O4S — CID 22916724

IUPACethyl 2-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CNC(=O)CNC(=O)C(F)(F)F)n1
InChIInChI=1S/C11H12F3N3O4S/c1-2-21-9(19)6-5-22-8(17-6)4-15-7(18)3-16-10(20)11(12,13)14/h5H,2-4H2,1H3,(H,15,18)(H,16,20)
InChIKeyUWEZYOYVCOWXPX-UHFFFAOYSA-N
MW339.30 g/mol
LogP0.61
Rot. Bonds6

About ethyl 2-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 22916724) has the molecular formula C11H12F3N3O4S and a molecular weight of 339.30 g/mol. Its IUPAC name is ethyl 2-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID22916724
Molecular FormulaC11H12F3N3O4S
Molecular Weight339.30 g/mol
Exact Mass339.05
IUPAC Nameethyl 2-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CNC(=O)CNC(=O)C(F)(F)F)n1
InChIInChI=1S/C11H12F3N3O4S/c1-2-21-9(19)6-5-22-8(17-6)4-15-7(18)3-16-10(20)11(12,13)14/h5H,2-4H2,1H3,(H,15,18)(H,16,20)
InChIKeyUWEZYOYVCOWXPX-UHFFFAOYSA-N
XLogP0.61
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylate (CID 22916724) is ethyl 2-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CNC(=O)CNC(=O)C(F)(F)F)n1.
What is the InChIKey of ethyl 2-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is UWEZYOYVCOWXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O4S/c1-2-21-9(19)6-5-22-8(17-6)4-15-7(18)3-16-10(20)11(12,13)14/h5H,2-4H2,1H3,(H,15,18)(H,16,20).
What are the key properties of ethyl 2-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 339.30 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 22916724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).