methyl 2-[2-(tert-butylsulfonylamino)-1,3-thiazol-4-yl]-2-methylpropanoate

C12H20N2O4S2 — CID 138673478

IUPACmethyl 2-[2-(tert-butylsulfonylamino)-1,3-thiazol-4-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1csc(NS(=O)(=O)C(C)(C)C)n1
InChIInChI=1S/C12H20N2O4S2/c1-11(2,3)20(16,17)14-10-13-8(7-19-10)12(4,5)9(15)18-6/h7H,1-6H3,(H,13,14)
InChIKeyRKJMUNBDSZVQEZ-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.13
Rot. Bonds4

About methyl 2-[2-(tert-butylsulfonylamino)-1,3-thiazol-4-yl]-2-methylpropanoate

methyl 2-[2-(tert-butylsulfonylamino)-1,3-thiazol-4-yl]-2-methylpropanoate (PubChem CID 138673478) has the molecular formula C12H20N2O4S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is methyl 2-[2-(tert-butylsulfonylamino)-1,3-thiazol-4-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-(tert-butylsulfonylamino)-1,3-thiazol-4-yl]-2-methylpropanoate
PubChem CID138673478
Molecular FormulaC12H20N2O4S2
Molecular Weight320.44 g/mol
Exact Mass320.09
IUPAC Namemethyl 2-[2-(tert-butylsulfonylamino)-1,3-thiazol-4-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1csc(NS(=O)(=O)C(C)(C)C)n1
InChIInChI=1S/C12H20N2O4S2/c1-11(2,3)20(16,17)14-10-13-8(7-19-10)12(4,5)9(15)18-6/h7H,1-6H3,(H,13,14)
InChIKeyRKJMUNBDSZVQEZ-UHFFFAOYSA-N
XLogP2.13
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(tert-butylsulfonylamino)-1,3-thiazol-4-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[2-(tert-butylsulfonylamino)-1,3-thiazol-4-yl]-2-methylpropanoate (CID 138673478) is methyl 2-[2-(tert-butylsulfonylamino)-1,3-thiazol-4-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[2-(tert-butylsulfonylamino)-1,3-thiazol-4-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[2-(tert-butylsulfonylamino)-1,3-thiazol-4-yl]-2-methylpropanoate is COC(=O)C(C)(C)c1csc(NS(=O)(=O)C(C)(C)C)n1.
What is the InChIKey of methyl 2-[2-(tert-butylsulfonylamino)-1,3-thiazol-4-yl]-2-methylpropanoate?
The InChIKey is RKJMUNBDSZVQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S2/c1-11(2,3)20(16,17)14-10-13-8(7-19-10)12(4,5)9(15)18-6/h7H,1-6H3,(H,13,14).
What are the key properties of methyl 2-[2-(tert-butylsulfonylamino)-1,3-thiazol-4-yl]-2-methylpropanoate?
methyl 2-[2-(tert-butylsulfonylamino)-1,3-thiazol-4-yl]-2-methylpropanoate has a molecular weight of 320.44 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(tert-butylsulfonylamino)-1,3-thiazol-4-yl]-2-methylpropanoate is sourced from PubChem (CID 138673478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).