methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate

C10H12F3N3O3S — CID 24776168

IUPACmethyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate
SMILESCOC(=O)C(NC(C)=O)(Nc1ncc(C)s1)C(F)(F)F
InChIInChI=1S/C10H12F3N3O3S/c1-5-4-14-8(20-5)16-9(7(18)19-3,10(11,12)13)15-6(2)17/h4H,1-3H3,(H,14,16)(H,15,17)
InChIKeyQTEQIMYEVYIVQC-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.43
Rot. Bonds4

About methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate

methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate (PubChem CID 24776168) has the molecular formula C10H12F3N3O3S and a molecular weight of 311.29 g/mol. Its IUPAC name is methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate
PubChem CID24776168
Molecular FormulaC10H12F3N3O3S
Molecular Weight311.29 g/mol
Exact Mass311.06
IUPAC Namemethyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate
SMILESCOC(=O)C(NC(C)=O)(Nc1ncc(C)s1)C(F)(F)F
InChIInChI=1S/C10H12F3N3O3S/c1-5-4-14-8(20-5)16-9(7(18)19-3,10(11,12)13)15-6(2)17/h4H,1-3H3,(H,14,16)(H,15,17)
InChIKeyQTEQIMYEVYIVQC-UHFFFAOYSA-N
XLogP1.43
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate?
The IUPAC name of methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate (CID 24776168) is methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate.
What is the SMILES notation for methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate?
The canonical SMILES for methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate is COC(=O)C(NC(C)=O)(Nc1ncc(C)s1)C(F)(F)F.
What is the InChIKey of methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate?
The InChIKey is QTEQIMYEVYIVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3S/c1-5-4-14-8(20-5)16-9(7(18)19-3,10(11,12)13)15-6(2)17/h4H,1-3H3,(H,14,16)(H,15,17).
What are the key properties of methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate?
methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate has a molecular weight of 311.29 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate is sourced from PubChem (CID 24776168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).