2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylazanium

C12H13N2O2S+ — CID 3596061

IUPAC2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylazanium
SMILES[NH3+]CCN1C(=O)SC(=Cc2ccccc2)C1=O
InChIInChI=1S/C12H12N2O2S/c13-6-7-14-11(15)10(17-12(14)16)8-9-4-2-1-3-5-9/h1-5,8H,6-7,13H2/p+1
InChIKeyIVEJXGNFULDNLM-UHFFFAOYSA-O
MW249.32 g/mol
LogP0.96
Rot. Bonds3

About 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylazanium

2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylazanium (PubChem CID 3596061) has the molecular formula C12H13N2O2S+ and a molecular weight of 249.32 g/mol. Its IUPAC name is 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylazanium.

Molecular Properties

Compound Name2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylazanium
PubChem CID3596061
Molecular FormulaC12H13N2O2S+
Molecular Weight249.32 g/mol
Exact Mass249.07
IUPAC Name2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylazanium
SMILES[NH3+]CCN1C(=O)SC(=Cc2ccccc2)C1=O
InChIInChI=1S/C12H12N2O2S/c13-6-7-14-11(15)10(17-12(14)16)8-9-4-2-1-3-5-9/h1-5,8H,6-7,13H2/p+1
InChIKeyIVEJXGNFULDNLM-UHFFFAOYSA-O
XLogP0.96
TPSA65.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylazanium with MolForge

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

Launch Full Analysis

Related Compounds

(5Z)-5-benzylidene-3-[2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 2331027
(5E)-5-benzylidene-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 7368541
2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylazanium chloride
CID 74895480
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-phenylacetamide
CID 3422835
7-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-hydroxyheptanamide
CID 171478398
(5Z)-5-benzylidene-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2173083
(5E)-5-[(3-bromophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126217174
(5Z)-5-benzylidene-3-[2-(2-methoxyphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 2318336
(5E)-5-benzylidene-3-[2-(2-methoxyphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 2318337
3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)propanamide
CID 1382951
5-benzylidene-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4085356
(5Z)-5-benzylidene-3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 2243744

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylazanium?
The IUPAC name of 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylazanium (CID 3596061) is 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylazanium.
What is the SMILES notation for 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylazanium?
The canonical SMILES for 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylazanium is [NH3+]CCN1C(=O)SC(=Cc2ccccc2)C1=O.
What is the InChIKey of 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylazanium?
The InChIKey is IVEJXGNFULDNLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12N2O2S/c13-6-7-14-11(15)10(17-12(14)16)8-9-4-2-1-3-5-9/h1-5,8H,6-7,13H2/p+1.
What are the key properties of 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylazanium?
2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylazanium has a molecular weight of 249.32 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylazanium is sourced from PubChem (CID 3596061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).