3-[(Z)-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile

C13H11N3O2S — CID 43145553

IUPAC3-[(Z)-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
SMILESN#Cc1cccc(/C=C2\SC(=O)N(CCN)C2=O)c1
InChIInChI=1S/C13H11N3O2S/c14-4-5-16-12(17)11(19-13(16)18)7-9-2-1-3-10(6-9)8-15/h1-3,6-7H,4-5,14H2/b11-7-
InChIKeyCHOYDIWLOLEBOH-XFFZJAGNSA-N
MW273.32 g/mol
LogP1.55
Rot. Bonds3

About 3-[(Z)-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile

3-[(Z)-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile (PubChem CID 43145553) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 3-[(Z)-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name3-[(Z)-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
PubChem CID43145553
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name3-[(Z)-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
SMILESN#Cc1cccc(/C=C2\SC(=O)N(CCN)C2=O)c1
InChIInChI=1S/C13H11N3O2S/c14-4-5-16-12(17)11(19-13(16)18)7-9-2-1-3-10(6-9)8-15/h1-3,6-7H,4-5,14H2/b11-7-
InChIKeyCHOYDIWLOLEBOH-XFFZJAGNSA-N
XLogP1.55
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(Z)-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile 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

(5E)-3-(2-aminoethyl)-5-[(3-bromophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2414261
3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile
CID 51322160
3-(2-aminoethyl)-5-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 77055560
N-[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-cyanobenzamide
CID 18275760
(5Z)-3-(2-aminoethyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2415283
2-[[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126180518
(5Z)-3-(2-aminoethyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione chloride
CID 21178192
(5E)-3-(2-aminoethyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 90234725
(5Z)-3-(2-aminoethyl)-5-[(2,5-dimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 109375747
3-(2-aminoethyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 53411496
(5E)-3-(2-aminoethyl)-5-[(2-methylpyrimidin-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 113328892
3-(2-aminoethyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
CID 75973852

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?
The IUPAC name of 3-[(Z)-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile (CID 43145553) is 3-[(Z)-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile.
What is the SMILES notation for 3-[(Z)-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?
The canonical SMILES for 3-[(Z)-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile is N#Cc1cccc(/C=C2\SC(=O)N(CCN)C2=O)c1.
What is the InChIKey of 3-[(Z)-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?
The InChIKey is CHOYDIWLOLEBOH-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H11N3O2S/c14-4-5-16-12(17)11(19-13(16)18)7-9-2-1-3-10(6-9)8-15/h1-3,6-7H,4-5,14H2/b11-7-.
What are the key properties of 3-[(Z)-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?
3-[(Z)-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile has a molecular weight of 273.32 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile is sourced from PubChem (CID 43145553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).