2-[2-(3-oxopiperazin-1-yl)ethylimino]-1,3-thiazolidin-4-one

C9H14N4O2S — CID 141220419

IUPAC2-[2-(3-oxopiperazin-1-yl)ethylimino]-1,3-thiazolidin-4-one
SMILESO=C1CN(CC/N=C2\NC(=O)CS2)CCN1
InChIInChI=1S/C9H14N4O2S/c14-7-5-13(3-1-10-7)4-2-11-9-12-8(15)6-16-9/h1-6H2,(H,10,14)(H,11,12,15)
InChIKeyCAINYFQIPVGSTJ-UHFFFAOYSA-N
MW242.30 g/mol
LogP-1.36
Rot. Bonds3

About 2-[2-(3-oxopiperazin-1-yl)ethylimino]-1,3-thiazolidin-4-one

2-[2-(3-oxopiperazin-1-yl)ethylimino]-1,3-thiazolidin-4-one (PubChem CID 141220419) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-[2-(3-oxopiperazin-1-yl)ethylimino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[2-(3-oxopiperazin-1-yl)ethylimino]-1,3-thiazolidin-4-one
PubChem CID141220419
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Name2-[2-(3-oxopiperazin-1-yl)ethylimino]-1,3-thiazolidin-4-one
SMILESO=C1CN(CC/N=C2\NC(=O)CS2)CCN1
InChIInChI=1S/C9H14N4O2S/c14-7-5-13(3-1-10-7)4-2-11-9-12-8(15)6-16-9/h1-6H2,(H,10,14)(H,11,12,15)
InChIKeyCAINYFQIPVGSTJ-UHFFFAOYSA-N
XLogP-1.36
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-oxopiperazin-1-yl)ethylimino]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[2-(3-oxopiperazin-1-yl)ethylimino]-1,3-thiazolidin-4-one (CID 141220419) is 2-[2-(3-oxopiperazin-1-yl)ethylimino]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[2-(3-oxopiperazin-1-yl)ethylimino]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[2-(3-oxopiperazin-1-yl)ethylimino]-1,3-thiazolidin-4-one is O=C1CN(CC/N=C2\NC(=O)CS2)CCN1.
What is the InChIKey of 2-[2-(3-oxopiperazin-1-yl)ethylimino]-1,3-thiazolidin-4-one?
The InChIKey is CAINYFQIPVGSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c14-7-5-13(3-1-10-7)4-2-11-9-12-8(15)6-16-9/h1-6H2,(H,10,14)(H,11,12,15).
What are the key properties of 2-[2-(3-oxopiperazin-1-yl)ethylimino]-1,3-thiazolidin-4-one?
2-[2-(3-oxopiperazin-1-yl)ethylimino]-1,3-thiazolidin-4-one has a molecular weight of 242.30 g/mol, XLogP of -1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-oxopiperazin-1-yl)ethylimino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 141220419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).