ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C23H22N2O3S — CID 3626055

IUPACethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)C(C#N)=C1SC(Cc2cccc(C)c2)C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C23H22N2O3S/c1-4-28-23(27)19(14-24)22-25(18-10-8-15(2)9-11-18)21(26)20(29-22)13-17-7-5-6-16(3)12-17/h5-12,20H,4,13H2,1-3H3
InChIKeyKKZKUENPWVEVEK-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.29
Rot. Bonds5

About ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 3626055) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID3626055
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Nameethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)C(C#N)=C1SC(Cc2cccc(C)c2)C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C23H22N2O3S/c1-4-28-23(27)19(14-24)22-25(18-10-8-15(2)9-11-18)21(26)20(29-22)13-17-7-5-6-16(3)12-17/h5-12,20H,4,13H2,1-3H3
InChIKeyKKZKUENPWVEVEK-UHFFFAOYSA-N
XLogP4.29
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]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

ethyl 2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate
CID 3708694
ethyl (2E)-2-cyano-2-[5-ethyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 665433
ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 3626054
N-benzyl-2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 5142451
ethyl (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
CID 98158247
ethyl 2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 3626060
2-[5-[(3-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 4516863
(2Z)-2-[(5R)-5-[(3-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 2240390
(2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide
CID 18875759
(2Z)-N-benzyl-2-cyano-2-[3-(4-ethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 18875001
(2Z)-N-benzyl-2-[(5S)-3-(4-bromophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 5449082
(2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide
CID 18875692

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 3626055) is ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)C(C#N)=C1SC(Cc2cccc(C)c2)C(=O)N1c1ccc(C)cc1.
What is the InChIKey of ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is KKZKUENPWVEVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-4-28-23(27)19(14-24)22-25(18-10-8-15(2)9-11-18)21(26)20(29-22)13-17-7-5-6-16(3)12-17/h5-12,20H,4,13H2,1-3H3.
What are the key properties of ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 406.51 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 3626055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).