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

C13H21FN2O2S — CID 112752496

IUPACmethyl 2-ethyl-2-[2-(3-fluoropropylamino)-1,3-thiazol-4-yl]butanoate
SMILESCCC(CC)(C(=O)OC)c1csc(NCCCF)n1
InChIInChI=1S/C13H21FN2O2S/c1-4-13(5-2,11(17)18-3)10-9-19-12(16-10)15-8-6-7-14/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyGYCQCHRUKBQHIY-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.15
Rot. Bonds8

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

methyl 2-ethyl-2-[2-(3-fluoropropylamino)-1,3-thiazol-4-yl]butanoate (PubChem CID 112752496) has the molecular formula C13H21FN2O2S and a molecular weight of 288.39 g/mol. Its IUPAC name is methyl 2-ethyl-2-[2-(3-fluoropropylamino)-1,3-thiazol-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-2-[2-(3-fluoropropylamino)-1,3-thiazol-4-yl]butanoate
PubChem CID112752496
Molecular FormulaC13H21FN2O2S
Molecular Weight288.39 g/mol
Exact Mass288.13
IUPAC Namemethyl 2-ethyl-2-[2-(3-fluoropropylamino)-1,3-thiazol-4-yl]butanoate
SMILESCCC(CC)(C(=O)OC)c1csc(NCCCF)n1
InChIInChI=1S/C13H21FN2O2S/c1-4-13(5-2,11(17)18-3)10-9-19-12(16-10)15-8-6-7-14/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyGYCQCHRUKBQHIY-UHFFFAOYSA-N
XLogP3.15
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-ethyl-2-[2-(3-fluoropropylamino)-1,3-thiazol-4-yl]butanoate?
The IUPAC name of methyl 2-ethyl-2-[2-(3-fluoropropylamino)-1,3-thiazol-4-yl]butanoate (CID 112752496) is methyl 2-ethyl-2-[2-(3-fluoropropylamino)-1,3-thiazol-4-yl]butanoate.
What is the SMILES notation for methyl 2-ethyl-2-[2-(3-fluoropropylamino)-1,3-thiazol-4-yl]butanoate?
The canonical SMILES for methyl 2-ethyl-2-[2-(3-fluoropropylamino)-1,3-thiazol-4-yl]butanoate is CCC(CC)(C(=O)OC)c1csc(NCCCF)n1.
What is the InChIKey of methyl 2-ethyl-2-[2-(3-fluoropropylamino)-1,3-thiazol-4-yl]butanoate?
The InChIKey is GYCQCHRUKBQHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O2S/c1-4-13(5-2,11(17)18-3)10-9-19-12(16-10)15-8-6-7-14/h9H,4-8H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-ethyl-2-[2-(3-fluoropropylamino)-1,3-thiazol-4-yl]butanoate?
methyl 2-ethyl-2-[2-(3-fluoropropylamino)-1,3-thiazol-4-yl]butanoate has a molecular weight of 288.39 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-2-[2-(3-fluoropropylamino)-1,3-thiazol-4-yl]butanoate is sourced from PubChem (CID 112752496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).