ethyl 2-(1-amino-2-methylpropyl)-1,3-thiazole-4-carboxylate;2,2,2-trifluoroacetate

C12H16F3N2O4S- — CID 171922201

IUPACethyl 2-(1-amino-2-methylpropyl)-1,3-thiazole-4-carboxylate;2,2,2-trifluoroacetate
SMILESCCOC(=O)c1csc(C(N)C(C)C)n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H16N2O2S.C2HF3O2/c1-4-14-10(13)7-5-15-9(12-7)8(11)6(2)3;3-2(4,5)1(6)7/h5-6,8H,4,11H2,1-3H3;(H,6,7)/p-1
InChIKeyMJPABOCMPDAVSL-UHFFFAOYSA-M
MW341.33 g/mol
LogP1.27
Rot. Bonds4

About ethyl 2-(1-amino-2-methylpropyl)-1,3-thiazole-4-carboxylate;2,2,2-trifluoroacetate

ethyl 2-(1-amino-2-methylpropyl)-1,3-thiazole-4-carboxylate;2,2,2-trifluoroacetate (PubChem CID 171922201) has the molecular formula C12H16F3N2O4S- and a molecular weight of 341.33 g/mol. Its IUPAC name is ethyl 2-(1-amino-2-methylpropyl)-1,3-thiazole-4-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameethyl 2-(1-amino-2-methylpropyl)-1,3-thiazole-4-carboxylate;2,2,2-trifluoroacetate
PubChem CID171922201
Molecular FormulaC12H16F3N2O4S-
Molecular Weight341.33 g/mol
Exact Mass341.08
IUPAC Nameethyl 2-(1-amino-2-methylpropyl)-1,3-thiazole-4-carboxylate;2,2,2-trifluoroacetate
SMILESCCOC(=O)c1csc(C(N)C(C)C)n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H16N2O2S.C2HF3O2/c1-4-14-10(13)7-5-15-9(12-7)8(11)6(2)3;3-2(4,5)1(6)7/h5-6,8H,4,11H2,1-3H3;(H,6,7)/p-1
InChIKeyMJPABOCMPDAVSL-UHFFFAOYSA-M
XLogP1.27
TPSA105.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-(3-amino-1,2-dihydroxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
CID 171868599
ethyl 2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylate
CID 103473342
ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-(methylamino)pentyl]-1,3-thiazole-4-carboxylate
CID 24906126
ethyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
CID 171864491
ethyl 2-[amino-(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 82045361
ethyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate
CID 171874528
2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxamide
CID 68749134
ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate
CID 16720791
ethyl 2-[amino-(2-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate
CID 82045364
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
(4-ethoxycarbonyl-1,3-thiazol-2-yl)-thiophen-2-ylmethanesulfinate
CID 69414729
ethyl 2-[[2-[2-(1-amino-2-methylpropyl)-1,3-thiazol-4-yl]acetyl]amino]acetate
CID 82547809

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-amino-2-methylpropyl)-1,3-thiazole-4-carboxylate;2,2,2-trifluoroacetate?
The IUPAC name of ethyl 2-(1-amino-2-methylpropyl)-1,3-thiazole-4-carboxylate;2,2,2-trifluoroacetate (CID 171922201) is ethyl 2-(1-amino-2-methylpropyl)-1,3-thiazole-4-carboxylate;2,2,2-trifluoroacetate.
What is the SMILES notation for ethyl 2-(1-amino-2-methylpropyl)-1,3-thiazole-4-carboxylate;2,2,2-trifluoroacetate?
The canonical SMILES for ethyl 2-(1-amino-2-methylpropyl)-1,3-thiazole-4-carboxylate;2,2,2-trifluoroacetate is CCOC(=O)c1csc(C(N)C(C)C)n1.O=C([O-])C(F)(F)F.
What is the InChIKey of ethyl 2-(1-amino-2-methylpropyl)-1,3-thiazole-4-carboxylate;2,2,2-trifluoroacetate?
The InChIKey is MJPABOCMPDAVSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N2O2S.C2HF3O2/c1-4-14-10(13)7-5-15-9(12-7)8(11)6(2)3;3-2(4,5)1(6)7/h5-6,8H,4,11H2,1-3H3;(H,6,7)/p-1.
What are the key properties of ethyl 2-(1-amino-2-methylpropyl)-1,3-thiazole-4-carboxylate;2,2,2-trifluoroacetate?
ethyl 2-(1-amino-2-methylpropyl)-1,3-thiazole-4-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 341.33 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-amino-2-methylpropyl)-1,3-thiazole-4-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 171922201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).