ethyl 2-[2,4,5-trioxo-3-(thiophen-2-ylmethyl)imidazolidin-1-yl]acetate

C12H12N2O5S — CID 177378742

IUPACethyl 2-[2,4,5-trioxo-3-(thiophen-2-ylmethyl)imidazolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=O)N(Cc2cccs2)C1=O
InChIInChI=1S/C12H12N2O5S/c1-2-19-9(15)7-14-11(17)10(16)13(12(14)18)6-8-4-3-5-20-8/h3-5H,2,6-7H2,1H3
InChIKeyNXSCFWAYCVAKKU-UHFFFAOYSA-N
MW296.30 g/mol
LogP0.60
Rot. Bonds5

About ethyl 2-[2,4,5-trioxo-3-(thiophen-2-ylmethyl)imidazolidin-1-yl]acetate

ethyl 2-[2,4,5-trioxo-3-(thiophen-2-ylmethyl)imidazolidin-1-yl]acetate (PubChem CID 177378742) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is ethyl 2-[2,4,5-trioxo-3-(thiophen-2-ylmethyl)imidazolidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,4,5-trioxo-3-(thiophen-2-ylmethyl)imidazolidin-1-yl]acetate
PubChem CID177378742
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC Nameethyl 2-[2,4,5-trioxo-3-(thiophen-2-ylmethyl)imidazolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=O)N(Cc2cccs2)C1=O
InChIInChI=1S/C12H12N2O5S/c1-2-19-9(15)7-14-11(17)10(16)13(12(14)18)6-8-4-3-5-20-8/h3-5H,2,6-7H2,1H3
InChIKeyNXSCFWAYCVAKKU-UHFFFAOYSA-N
XLogP0.60
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,4,5-trioxo-3-(thiophen-2-ylmethyl)imidazolidin-1-yl]acetate?
The IUPAC name of ethyl 2-[2,4,5-trioxo-3-(thiophen-2-ylmethyl)imidazolidin-1-yl]acetate (CID 177378742) is ethyl 2-[2,4,5-trioxo-3-(thiophen-2-ylmethyl)imidazolidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2,4,5-trioxo-3-(thiophen-2-ylmethyl)imidazolidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[2,4,5-trioxo-3-(thiophen-2-ylmethyl)imidazolidin-1-yl]acetate is CCOC(=O)CN1C(=O)C(=O)N(Cc2cccs2)C1=O.
What is the InChIKey of ethyl 2-[2,4,5-trioxo-3-(thiophen-2-ylmethyl)imidazolidin-1-yl]acetate?
The InChIKey is NXSCFWAYCVAKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S/c1-2-19-9(15)7-14-11(17)10(16)13(12(14)18)6-8-4-3-5-20-8/h3-5H,2,6-7H2,1H3.
What are the key properties of ethyl 2-[2,4,5-trioxo-3-(thiophen-2-ylmethyl)imidazolidin-1-yl]acetate?
ethyl 2-[2,4,5-trioxo-3-(thiophen-2-ylmethyl)imidazolidin-1-yl]acetate has a molecular weight of 296.30 g/mol, XLogP of 0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,4,5-trioxo-3-(thiophen-2-ylmethyl)imidazolidin-1-yl]acetate is sourced from PubChem (CID 177378742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).