[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-oxo-1,3-thiazolidin-3-yl)acetate

C14H13N3O4S — CID 9106134

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-oxo-1,3-thiazolidin-3-yl)acetate
SMILESN#Cc1ccc(NC(=O)COC(=O)CN2CSCC2=O)cc1
InChIInChI=1S/C14H13N3O4S/c15-5-10-1-3-11(4-2-10)16-12(18)7-21-14(20)6-17-9-22-8-13(17)19/h1-4H,6-9H2,(H,16,18)
InChIKeyNOVIWWNLWPFKGA-UHFFFAOYSA-N
MW319.34 g/mol
LogP0.57
Rot. Bonds5

About [2-(4-cyanoanilino)-2-oxoethyl] 2-(4-oxo-1,3-thiazolidin-3-yl)acetate

[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-oxo-1,3-thiazolidin-3-yl)acetate (PubChem CID 9106134) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 2-(4-oxo-1,3-thiazolidin-3-yl)acetate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-oxo-1,3-thiazolidin-3-yl)acetate
PubChem CID9106134
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-oxo-1,3-thiazolidin-3-yl)acetate
SMILESN#Cc1ccc(NC(=O)COC(=O)CN2CSCC2=O)cc1
InChIInChI=1S/C14H13N3O4S/c15-5-10-1-3-11(4-2-10)16-12(18)7-21-14(20)6-17-9-22-8-13(17)19/h1-4H,6-9H2,(H,16,18)
InChIKeyNOVIWWNLWPFKGA-UHFFFAOYSA-N
XLogP0.57
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(4-cyanoanilino)-2-oxoethyl] 2-(4-oxo-1,3-thiazolidin-3-yl)acetate 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 [2-(4-cyanoanilino)-2-oxoethyl] 2-(4-oxo-1,3-thiazolidin-3-yl)acetate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-(4-oxo-1,3-thiazolidin-3-yl)acetate (CID 9106134) is [2-(4-cyanoanilino)-2-oxoethyl] 2-(4-oxo-1,3-thiazolidin-3-yl)acetate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 2-(4-oxo-1,3-thiazolidin-3-yl)acetate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 2-(4-oxo-1,3-thiazolidin-3-yl)acetate is N#Cc1ccc(NC(=O)COC(=O)CN2CSCC2=O)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 2-(4-oxo-1,3-thiazolidin-3-yl)acetate?
The InChIKey is NOVIWWNLWPFKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S/c15-5-10-1-3-11(4-2-10)16-12(18)7-21-14(20)6-17-9-22-8-13(17)19/h1-4H,6-9H2,(H,16,18).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 2-(4-oxo-1,3-thiazolidin-3-yl)acetate?
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-oxo-1,3-thiazolidin-3-yl)acetate has a molecular weight of 319.34 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 2-(4-oxo-1,3-thiazolidin-3-yl)acetate is sourced from PubChem (CID 9106134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).