methyl 5-acetyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate

C11H12F3NO4S — CID 106696596

IUPACmethyl 5-acetyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(CCOCC(F)(F)F)sc1C(C)=O
InChIInChI=1S/C11H12F3NO4S/c1-6(16)9-8(10(17)18-2)15-7(20-9)3-4-19-5-11(12,13)14/h3-5H2,1-2H3
InChIKeyYVLUOPQBFORRDI-UHFFFAOYSA-N
MW311.28 g/mol
LogP2.25
Rot. Bonds6

About methyl 5-acetyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate (PubChem CID 106696596) has the molecular formula C11H12F3NO4S and a molecular weight of 311.28 g/mol. Its IUPAC name is methyl 5-acetyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate
PubChem CID106696596
Molecular FormulaC11H12F3NO4S
Molecular Weight311.28 g/mol
Exact Mass311.04
IUPAC Namemethyl 5-acetyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(CCOCC(F)(F)F)sc1C(C)=O
InChIInChI=1S/C11H12F3NO4S/c1-6(16)9-8(10(17)18-2)15-7(20-9)3-4-19-5-11(12,13)14/h3-5H2,1-2H3
InChIKeyYVLUOPQBFORRDI-UHFFFAOYSA-N
XLogP2.25
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate (CID 106696596) is methyl 5-acetyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(CCOCC(F)(F)F)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate?
The InChIKey is YVLUOPQBFORRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4S/c1-6(16)9-8(10(17)18-2)15-7(20-9)3-4-19-5-11(12,13)14/h3-5H2,1-2H3.
What are the key properties of methyl 5-acetyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 311.28 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106696596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).