methyl 4-[2-(2,2,3,3-tetrafluoropropanoylamino)-1,3-thiazol-4-yl]butanoate

C11H12F4N2O3S — CID 103747613

IUPACmethyl 4-[2-(2,2,3,3-tetrafluoropropanoylamino)-1,3-thiazol-4-yl]butanoate
SMILESCOC(=O)CCCc1csc(NC(=O)C(F)(F)C(F)F)n1
InChIInChI=1S/C11H12F4N2O3S/c1-20-7(18)4-2-3-6-5-21-10(16-6)17-9(19)11(14,15)8(12)13/h5,8H,2-4H2,1H3,(H,16,17,19)
InChIKeyPIKKNYVUGXMYHD-UHFFFAOYSA-N
MW328.29 g/mol
LogP2.48
Rot. Bonds7

About methyl 4-[2-(2,2,3,3-tetrafluoropropanoylamino)-1,3-thiazol-4-yl]butanoate

methyl 4-[2-(2,2,3,3-tetrafluoropropanoylamino)-1,3-thiazol-4-yl]butanoate (PubChem CID 103747613) has the molecular formula C11H12F4N2O3S and a molecular weight of 328.29 g/mol. Its IUPAC name is methyl 4-[2-(2,2,3,3-tetrafluoropropanoylamino)-1,3-thiazol-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(2,2,3,3-tetrafluoropropanoylamino)-1,3-thiazol-4-yl]butanoate
PubChem CID103747613
Molecular FormulaC11H12F4N2O3S
Molecular Weight328.29 g/mol
Exact Mass328.05
IUPAC Namemethyl 4-[2-(2,2,3,3-tetrafluoropropanoylamino)-1,3-thiazol-4-yl]butanoate
SMILESCOC(=O)CCCc1csc(NC(=O)C(F)(F)C(F)F)n1
InChIInChI=1S/C11H12F4N2O3S/c1-20-7(18)4-2-3-6-5-21-10(16-6)17-9(19)11(14,15)8(12)13/h5,8H,2-4H2,1H3,(H,16,17,19)
InChIKeyPIKKNYVUGXMYHD-UHFFFAOYSA-N
XLogP2.48
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[2-(2,2,3,3-tetrafluoropropanoylamino)-1,3-thiazol-4-yl]butanoate 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 methyl 4-[2-(2,2,3,3-tetrafluoropropanoylamino)-1,3-thiazol-4-yl]butanoate?
The IUPAC name of methyl 4-[2-(2,2,3,3-tetrafluoropropanoylamino)-1,3-thiazol-4-yl]butanoate (CID 103747613) is methyl 4-[2-(2,2,3,3-tetrafluoropropanoylamino)-1,3-thiazol-4-yl]butanoate.
What is the SMILES notation for methyl 4-[2-(2,2,3,3-tetrafluoropropanoylamino)-1,3-thiazol-4-yl]butanoate?
The canonical SMILES for methyl 4-[2-(2,2,3,3-tetrafluoropropanoylamino)-1,3-thiazol-4-yl]butanoate is COC(=O)CCCc1csc(NC(=O)C(F)(F)C(F)F)n1.
What is the InChIKey of methyl 4-[2-(2,2,3,3-tetrafluoropropanoylamino)-1,3-thiazol-4-yl]butanoate?
The InChIKey is PIKKNYVUGXMYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N2O3S/c1-20-7(18)4-2-3-6-5-21-10(16-6)17-9(19)11(14,15)8(12)13/h5,8H,2-4H2,1H3,(H,16,17,19).
What are the key properties of methyl 4-[2-(2,2,3,3-tetrafluoropropanoylamino)-1,3-thiazol-4-yl]butanoate?
methyl 4-[2-(2,2,3,3-tetrafluoropropanoylamino)-1,3-thiazol-4-yl]butanoate has a molecular weight of 328.29 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2,2,3,3-tetrafluoropropanoylamino)-1,3-thiazol-4-yl]butanoate is sourced from PubChem (CID 103747613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).