[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

C15H15N3O4S — CID 9003574

IUPAC[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESC[C@@H](OC(=O)CN1CCSC1=O)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C15H15N3O4S/c1-10(22-13(19)9-18-6-7-23-15(18)21)14(20)17-12-5-3-2-4-11(12)8-16/h2-5,10H,6-7,9H2,1H3,(H,17,20)/t10-/m1/s1
InChIKeyXZJYJGHBHCQTHL-SNVBAGLBSA-N
MW333.37 g/mol
LogP1.60
Rot. Bonds5

About [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (PubChem CID 9003574) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
PubChem CID9003574
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESC[C@@H](OC(=O)CN1CCSC1=O)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C15H15N3O4S/c1-10(22-13(19)9-18-6-7-23-15(18)21)14(20)17-12-5-3-2-4-11(12)8-16/h2-5,10H,6-7,9H2,1H3,(H,17,20)/t10-/m1/s1
InChIKeyXZJYJGHBHCQTHL-SNVBAGLBSA-N
XLogP1.60
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-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

Related Compounds

[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003493
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7602294
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7602240
[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003566
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 8660645
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793583
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995179
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793584
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773290
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635282
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 8013529

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (CID 9003574) is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.
What is the SMILES notation for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The canonical SMILES for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is C[C@@H](OC(=O)CN1CCSC1=O)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The InChIKey is XZJYJGHBHCQTHL-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-10(22-13(19)9-18-6-7-23-15(18)21)14(20)17-12-5-3-2-4-11(12)8-16/h2-5,10H,6-7,9H2,1H3,(H,17,20)/t10-/m1/s1.
What are the key properties of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate has a molecular weight of 333.37 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is sourced from PubChem (CID 9003574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).