tert-butyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate

C9H13NO4S — CID 86218856

IUPACtert-butyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)CSC1=O
InChIInChI=1S/C9H13NO4S/c1-9(2,3)14-7(12)4-10-6(11)5-15-8(10)13/h4-5H2,1-3H3
InChIKeyBKUAQGWOPUHCQD-UHFFFAOYSA-N
MW231.27 g/mol
LogP1.02
Rot. Bonds2

About tert-butyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate

tert-butyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate (PubChem CID 86218856) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is tert-butyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate
PubChem CID86218856
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Nametert-butyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)CSC1=O
InChIInChI=1S/C9H13NO4S/c1-9(2,3)14-7(12)4-10-6(11)5-15-8(10)13/h4-5H2,1-3H3
InChIKeyBKUAQGWOPUHCQD-UHFFFAOYSA-N
XLogP1.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate?
The IUPAC name of tert-butyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate (CID 86218856) is tert-butyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate?
The canonical SMILES for tert-butyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate is CC(C)(C)OC(=O)CN1C(=O)CSC1=O.
What is the InChIKey of tert-butyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate?
The InChIKey is BKUAQGWOPUHCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-9(2,3)14-7(12)4-10-6(11)5-15-8(10)13/h4-5H2,1-3H3.
What are the key properties of tert-butyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate?
tert-butyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate has a molecular weight of 231.27 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate is sourced from PubChem (CID 86218856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).