(2E)-2-cyano-2-[(5S)-5-ethyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide

C16H17N3O2S — CID 31281389

IUPAC(2E)-2-cyano-2-[(5S)-5-ethyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide
SMILESCC[C@@H]1S/C(=C(\C#N)C(=O)NC)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C16H17N3O2S/c1-4-13-15(21)19(11-7-5-10(2)6-8-11)16(22-13)12(9-17)14(20)18-3/h5-8,13H,4H2,1-3H3,(H,18,20)/b16-12+/t13-/m0/s1
InChIKeyUASQXSPUNMVPEO-HKJJFUAXSA-N
MW315.40 g/mol
LogP2.33
Rot. Bonds3

About (2E)-2-cyano-2-[(5S)-5-ethyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide

(2E)-2-cyano-2-[(5S)-5-ethyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide (PubChem CID 31281389) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is (2E)-2-cyano-2-[(5S)-5-ethyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide.

Molecular Properties

Compound Name(2E)-2-cyano-2-[(5S)-5-ethyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide
PubChem CID31281389
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name(2E)-2-cyano-2-[(5S)-5-ethyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide
SMILESCC[C@@H]1S/C(=C(\C#N)C(=O)NC)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C16H17N3O2S/c1-4-13-15(21)19(11-7-5-10(2)6-8-11)16(22-13)12(9-17)14(20)18-3/h5-8,13H,4H2,1-3H3,(H,18,20)/b16-12+/t13-/m0/s1
InChIKeyUASQXSPUNMVPEO-HKJJFUAXSA-N
XLogP2.33
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E)-2-cyano-2-[(5S)-5-ethyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide 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

(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide
CID 18874975
2-[5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
CID 4516864
ethyl (2E)-2-cyano-2-[5-ethyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 665433
N-(4-bromophenyl)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 5044384
(2E)-2-cyano-N-(4-fluorophenyl)-2-[(5S)-3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 40968931
(2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
CID 6914825
2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide
CID 3699720
N-benzyl-2-[5-benzyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 5142449
(2Z)-N-(4-bromophenyl)-2-cyano-2-[3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 6110496
(2Z)-2-[5-benzyl-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide
CID 18875826
(2Z)-2-[(5S)-5-[(4-bromophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide
CID 1177662
(2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
CID 1177729

Frequently Asked Questions

What is the IUPAC name of (2E)-2-cyano-2-[(5S)-5-ethyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
The IUPAC name of (2E)-2-cyano-2-[(5S)-5-ethyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide (CID 31281389) is (2E)-2-cyano-2-[(5S)-5-ethyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide.
What is the SMILES notation for (2E)-2-cyano-2-[(5S)-5-ethyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
The canonical SMILES for (2E)-2-cyano-2-[(5S)-5-ethyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide is CC[C@@H]1S/C(=C(\C#N)C(=O)NC)N(c2ccc(C)cc2)C1=O.
What is the InChIKey of (2E)-2-cyano-2-[(5S)-5-ethyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
The InChIKey is UASQXSPUNMVPEO-HKJJFUAXSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-4-13-15(21)19(11-7-5-10(2)6-8-11)16(22-13)12(9-17)14(20)18-3/h5-8,13H,4H2,1-3H3,(H,18,20)/b16-12+/t13-/m0/s1.
What are the key properties of (2E)-2-cyano-2-[(5S)-5-ethyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
(2E)-2-cyano-2-[(5S)-5-ethyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide has a molecular weight of 315.40 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-cyano-2-[(5S)-5-ethyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide is sourced from PubChem (CID 31281389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).