methyl 5-oxo-5-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]amino]pentanoate

C11H11F5N2O3S — CID 167968991

IUPACmethyl 5-oxo-5-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]amino]pentanoate
SMILESCOC(=O)CCCC(=O)Nc1ncc(C(F)(F)C(F)(F)F)s1
InChIInChI=1S/C11H11F5N2O3S/c1-21-8(20)4-2-3-7(19)18-9-17-5-6(22-9)10(12,13)11(14,15)16/h5H,2-4H2,1H3,(H,17,18,19)
InChIKeyPSTNBZHTQXOALL-UHFFFAOYSA-N
MW346.28 g/mol
LogP3.08
Rot. Bonds6

About methyl 5-oxo-5-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]amino]pentanoate

methyl 5-oxo-5-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]amino]pentanoate (PubChem CID 167968991) has the molecular formula C11H11F5N2O3S and a molecular weight of 346.28 g/mol. Its IUPAC name is methyl 5-oxo-5-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-oxo-5-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]amino]pentanoate
PubChem CID167968991
Molecular FormulaC11H11F5N2O3S
Molecular Weight346.28 g/mol
Exact Mass346.04
IUPAC Namemethyl 5-oxo-5-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]amino]pentanoate
SMILESCOC(=O)CCCC(=O)Nc1ncc(C(F)(F)C(F)(F)F)s1
InChIInChI=1S/C11H11F5N2O3S/c1-21-8(20)4-2-3-7(19)18-9-17-5-6(22-9)10(12,13)11(14,15)16/h5H,2-4H2,1H3,(H,17,18,19)
InChIKeyPSTNBZHTQXOALL-UHFFFAOYSA-N
XLogP3.08
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-oxo-5-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]amino]pentanoate with MolForge

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Related Compounds

Ethyl 2-[2-[[2,2,2-trifluoro-1-(propanoylamino)-1-(trifluoromethyl)ethyl]amino]thiazol-5-yl]acetate
CID 383578
Ethyl 2-(2-acetamido-1,3-thiazol-5-yl)-2,2-difluoroacetate
CID 102258947
Methyl 4-oxo-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoate
CID 141716072
3-[2-(Trifluoroacetamido)-1,3-thiazol-5-yl]propanoic acid
CID 165938938
2-(oxolan-3-yl)-N-[5-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetamide
CID 166311597
5-Oxo-5-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid
CID 167817502
Ethyl 3-(2-acetamido-1,3-thiazol-5-yl)propanoate
CID 10131018
N-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]butanamide
CID 22170530
Methyl 5-oxo-5-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]pentanoate
CID 22170747
Methyl 3-[2-(butanoylamino)-1,3-thiazol-5-yl]propanoate
CID 22170754
2-Methyl-5-oxo-5-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]pentanoic acid
CID 87952259
5-Oxo-5-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]pentanoic acid
CID 87954674

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-5-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]amino]pentanoate?
The IUPAC name of methyl 5-oxo-5-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]amino]pentanoate (CID 167968991) is methyl 5-oxo-5-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]amino]pentanoate.
What is the SMILES notation for methyl 5-oxo-5-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]amino]pentanoate?
The canonical SMILES for methyl 5-oxo-5-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]amino]pentanoate is COC(=O)CCCC(=O)Nc1ncc(C(F)(F)C(F)(F)F)s1.
What is the InChIKey of methyl 5-oxo-5-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]amino]pentanoate?
The InChIKey is PSTNBZHTQXOALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F5N2O3S/c1-21-8(20)4-2-3-7(19)18-9-17-5-6(22-9)10(12,13)11(14,15)16/h5H,2-4H2,1H3,(H,17,18,19).
What are the key properties of methyl 5-oxo-5-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]amino]pentanoate?
methyl 5-oxo-5-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]amino]pentanoate has a molecular weight of 346.28 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-5-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]amino]pentanoate is sourced from PubChem (CID 167968991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).