methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate

C10H12F3N3O3S — CID 62788776

IUPACmethyl 3-[(2-amino-1,3-thiazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)c1csc(N)n1
InChIInChI=1S/C10H12F3N3O3S/c1-19-7(17)2-3-16(5-10(11,12)13)8(18)6-4-20-9(14)15-6/h4H,2-3,5H2,1H3,(H2,14,15)
InChIKeyNZMZIYZINIBOHE-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.29
Rot. Bonds5

About methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 62788776) has the molecular formula C10H12F3N3O3S and a molecular weight of 311.29 g/mol. Its IUPAC name is methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-1,3-thiazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID62788776
Molecular FormulaC10H12F3N3O3S
Molecular Weight311.29 g/mol
Exact Mass311.06
IUPAC Namemethyl 3-[(2-amino-1,3-thiazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)c1csc(N)n1
InChIInChI=1S/C10H12F3N3O3S/c1-19-7(17)2-3-16(5-10(11,12)13)8(18)6-4-20-9(14)15-6/h4H,2-3,5H2,1H3,(H2,14,15)
InChIKeyNZMZIYZINIBOHE-UHFFFAOYSA-N
XLogP1.29
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate (CID 62788776) is methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)C(=O)c1csc(N)n1.
What is the InChIKey of methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is NZMZIYZINIBOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3S/c1-19-7(17)2-3-16(5-10(11,12)13)8(18)6-4-20-9(14)15-6/h4H,2-3,5H2,1H3,(H2,14,15).
What are the key properties of methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 311.29 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 62788776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).