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

C23H22N2O3S — CID 3626054

IUPACethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)C(C#N)=C1SC(Cc2ccccc2C)C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C23H22N2O3S/c1-4-28-23(27)19(14-24)22-25(18-11-9-15(2)10-12-18)21(26)20(29-22)13-17-8-6-5-7-16(17)3/h5-12,20H,4,13H2,1-3H3
InChIKeyFYWNCLGMSMVVQX-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.29
Rot. Bonds5

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

ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 3626054) 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-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID3626054
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Nameethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)C(C#N)=C1SC(Cc2ccccc2C)C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C23H22N2O3S/c1-4-28-23(27)19(14-24)22-25(18-11-9-15(2)10-12-18)21(26)20(29-22)13-17-8-6-5-7-16(17)3/h5-12,20H,4,13H2,1-3H3
InChIKeyFYWNCLGMSMVVQX-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'}

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Related Compounds

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-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 3626055
ethyl 2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate
CID 3708694
ethyl 2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 3626060
ethyl (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
CID 98158247
(2Z)-2-cyano-2-[3-(4-methoxyphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
CID 18875505
(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide
CID 18875666
(2Z)-2-[(5R)-3-(4-bromophenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-chlorophenyl)-2-cyanoacetamide
CID 98158136
N-benzyl-2-[5-benzyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 5142449
(2E)-2-[(5S)-5-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide
CID 2003103
2-[5-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide
CID 5155732
2-[5-[(3-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 4516863

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 3626054) is ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)C(C#N)=C1SC(Cc2ccccc2C)C(=O)N1c1ccc(C)cc1.
What is the InChIKey of ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is FYWNCLGMSMVVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-4-28-23(27)19(14-24)22-25(18-11-9-15(2)10-12-18)21(26)20(29-22)13-17-8-6-5-7-16(17)3/h5-12,20H,4,13H2,1-3H3.
What are the key properties of ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(2-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-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 3626054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).