5-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

C13H12N5O2S+ — CID 155684854

IUPAC5-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(CC[n+]2ccc(-c3ncccn3)cn2)S1
InChIInChI=1S/C13H11N5O2S/c19-12-10(21-13(20)17-12)3-7-18-6-2-9(8-16-18)11-14-4-1-5-15-11/h1-2,4-6,8,10H,3,7H2/p+1
InChIKeyIDKQUVOMNIJPIE-UHFFFAOYSA-O
MW302.34 g/mol
LogP0.57
Rot. Bonds4

About 5-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

5-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 155684854) has the molecular formula C13H12N5O2S+ and a molecular weight of 302.34 g/mol. Its IUPAC name is 5-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID155684854
Molecular FormulaC13H12N5O2S+
Molecular Weight302.34 g/mol
Exact Mass302.07
IUPAC Name5-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(CC[n+]2ccc(-c3ncccn3)cn2)S1
InChIInChI=1S/C13H11N5O2S/c19-12-10(21-13(20)17-12)3-7-18-6-2-9(8-16-18)11-14-4-1-5-15-11/h1-2,4-6,8,10H,3,7H2/p+1
InChIKeyIDKQUVOMNIJPIE-UHFFFAOYSA-O
XLogP0.57
TPSA88.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 5-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (CID 155684854) is 5-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(CC[n+]2ccc(-c3ncccn3)cn2)S1.
What is the InChIKey of 5-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is IDKQUVOMNIJPIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H11N5O2S/c19-12-10(21-13(20)17-12)3-7-18-6-2-9(8-16-18)11-14-4-1-5-15-11/h1-2,4-6,8,10H,3,7H2/p+1.
What are the key properties of 5-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
5-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 302.34 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 155684854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).