tert-butyl 2-[2-(2-ethoxy-2-oxoethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]acetate

C12H18N2O6S — CID 142694571

IUPACtert-butyl 2-[2-(2-ethoxy-2-oxoethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]acetate
SMILESCCOC(=O)Cn1sc(=O)n(CC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C12H18N2O6S/c1-5-19-8(15)7-14-10(17)13(11(18)21-14)6-9(16)20-12(2,3)4/h5-7H2,1-4H3
InChIKeyDVMSMIXEDFOEJC-UHFFFAOYSA-N
MW318.35 g/mol
LogP-0.02
Rot. Bonds5

About tert-butyl 2-[2-(2-ethoxy-2-oxoethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]acetate

tert-butyl 2-[2-(2-ethoxy-2-oxoethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]acetate (PubChem CID 142694571) has the molecular formula C12H18N2O6S and a molecular weight of 318.35 g/mol. Its IUPAC name is tert-butyl 2-[2-(2-ethoxy-2-oxoethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2-ethoxy-2-oxoethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]acetate
PubChem CID142694571
Molecular FormulaC12H18N2O6S
Molecular Weight318.35 g/mol
Exact Mass318.09
IUPAC Nametert-butyl 2-[2-(2-ethoxy-2-oxoethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]acetate
SMILESCCOC(=O)Cn1sc(=O)n(CC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C12H18N2O6S/c1-5-19-8(15)7-14-10(17)13(11(18)21-14)6-9(16)20-12(2,3)4/h5-7H2,1-4H3
InChIKeyDVMSMIXEDFOEJC-UHFFFAOYSA-N
XLogP-0.02
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2-ethoxy-2-oxoethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[2-(2-ethoxy-2-oxoethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]acetate (CID 142694571) is tert-butyl 2-[2-(2-ethoxy-2-oxoethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-(2-ethoxy-2-oxoethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-(2-ethoxy-2-oxoethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]acetate is CCOC(=O)Cn1sc(=O)n(CC(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 2-[2-(2-ethoxy-2-oxoethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]acetate?
The InChIKey is DVMSMIXEDFOEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6S/c1-5-19-8(15)7-14-10(17)13(11(18)21-14)6-9(16)20-12(2,3)4/h5-7H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(2-ethoxy-2-oxoethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]acetate?
tert-butyl 2-[2-(2-ethoxy-2-oxoethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]acetate has a molecular weight of 318.35 g/mol, XLogP of -0.02, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2-ethoxy-2-oxoethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]acetate is sourced from PubChem (CID 142694571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).