methyl 2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoate

C9H11F3N2O4S2 — CID 138673481

IUPACmethyl 2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)C(C)(C)c1csc(NS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O4S2/c1-8(2,6(15)18-3)5-4-19-7(13-5)14-20(16,17)9(10,11)12/h4H,1-3H3,(H,13,14)
InChIKeySYYAYNUHBNXPIG-UHFFFAOYSA-N
MW332.33 g/mol
LogP1.86
Rot. Bonds4

About methyl 2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoate

methyl 2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoate (PubChem CID 138673481) has the molecular formula C9H11F3N2O4S2 and a molecular weight of 332.33 g/mol. Its IUPAC name is methyl 2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoate
PubChem CID138673481
Molecular FormulaC9H11F3N2O4S2
Molecular Weight332.33 g/mol
Exact Mass332.01
IUPAC Namemethyl 2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)C(C)(C)c1csc(NS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O4S2/c1-8(2,6(15)18-3)5-4-19-7(13-5)14-20(16,17)9(10,11)12/h4H,1-3H3,(H,13,14)
InChIKeySYYAYNUHBNXPIG-UHFFFAOYSA-N
XLogP1.86
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoate (CID 138673481) is methyl 2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoate is COC(=O)C(C)(C)c1csc(NS(=O)(=O)C(F)(F)F)n1.
What is the InChIKey of methyl 2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoate?
The InChIKey is SYYAYNUHBNXPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O4S2/c1-8(2,6(15)18-3)5-4-19-7(13-5)14-20(16,17)9(10,11)12/h4H,1-3H3,(H,13,14).
What are the key properties of methyl 2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoate?
methyl 2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoate has a molecular weight of 332.33 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 138673481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).