3-[1-[2-(6-oxopyridazin-1-yl)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione

C12H12N4O4S — CID 121155234

IUPAC3-[1-[2-(6-oxopyridazin-1-yl)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C(Cn1ncccc1=O)N1CC(N2C(=O)CSC2=O)C1
InChIInChI=1S/C12H12N4O4S/c17-9-2-1-3-13-15(9)6-10(18)14-4-8(5-14)16-11(19)7-21-12(16)20/h1-3,8H,4-7H2
InChIKeyCEYKKAYIQLZCJJ-UHFFFAOYSA-N
MW308.32 g/mol
LogP-0.85
Rot. Bonds3

About 3-[1-[2-(6-oxopyridazin-1-yl)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione

3-[1-[2-(6-oxopyridazin-1-yl)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 121155234) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is 3-[1-[2-(6-oxopyridazin-1-yl)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[1-[2-(6-oxopyridazin-1-yl)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
PubChem CID121155234
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Name3-[1-[2-(6-oxopyridazin-1-yl)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C(Cn1ncccc1=O)N1CC(N2C(=O)CSC2=O)C1
InChIInChI=1S/C12H12N4O4S/c17-9-2-1-3-13-15(9)6-10(18)14-4-8(5-14)16-11(19)7-21-12(16)20/h1-3,8H,4-7H2
InChIKeyCEYKKAYIQLZCJJ-UHFFFAOYSA-N
XLogP-0.85
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(6-oxopyridazin-1-yl)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[1-[2-(6-oxopyridazin-1-yl)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione (CID 121155234) is 3-[1-[2-(6-oxopyridazin-1-yl)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[1-[2-(6-oxopyridazin-1-yl)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[1-[2-(6-oxopyridazin-1-yl)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione is O=C(Cn1ncccc1=O)N1CC(N2C(=O)CSC2=O)C1.
What is the InChIKey of 3-[1-[2-(6-oxopyridazin-1-yl)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is CEYKKAYIQLZCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c17-9-2-1-3-13-15(9)6-10(18)14-4-8(5-14)16-11(19)7-21-12(16)20/h1-3,8H,4-7H2.
What are the key properties of 3-[1-[2-(6-oxopyridazin-1-yl)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione?
3-[1-[2-(6-oxopyridazin-1-yl)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 308.32 g/mol, XLogP of -0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(6-oxopyridazin-1-yl)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 121155234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).