ethyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate

C11H12F4N2O3S — CID 106296028

IUPACethyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NCC(F)(F)C(F)F)sc1C(C)=O
InChIInChI=1S/C11H12F4N2O3S/c1-3-20-8(19)6-7(5(2)18)21-10(17-6)16-4-11(14,15)9(12)13/h9H,3-4H2,1-2H3,(H,16,17)
InChIKeyNEWUORKBJHVZCA-UHFFFAOYSA-N
MW328.29 g/mol
LogP2.83
Rot. Bonds7

About ethyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate

ethyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate (PubChem CID 106296028) has the molecular formula C11H12F4N2O3S and a molecular weight of 328.29 g/mol. Its IUPAC name is ethyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate
PubChem CID106296028
Molecular FormulaC11H12F4N2O3S
Molecular Weight328.29 g/mol
Exact Mass328.05
IUPAC Nameethyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NCC(F)(F)C(F)F)sc1C(C)=O
InChIInChI=1S/C11H12F4N2O3S/c1-3-20-8(19)6-7(5(2)18)21-10(17-6)16-4-11(14,15)9(12)13/h9H,3-4H2,1-2H3,(H,16,17)
InChIKeyNEWUORKBJHVZCA-UHFFFAOYSA-N
XLogP2.83
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate (CID 106296028) is ethyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(NCC(F)(F)C(F)F)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is NEWUORKBJHVZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N2O3S/c1-3-20-8(19)6-7(5(2)18)21-10(17-6)16-4-11(14,15)9(12)13/h9H,3-4H2,1-2H3,(H,16,17).
What are the key properties of ethyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 328.29 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106296028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).