(2Z)-2-[5-[(4-chlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide

C22H20ClN3O3S — CID 18874964

IUPAC(2Z)-2-[5-[(4-chlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
SMILESCCOc1ccc(N2C(=O)C(Cc3ccc(Cl)cc3)S/C2=C(/C#N)C(=O)NC)cc1
InChIInChI=1S/C22H20ClN3O3S/c1-3-29-17-10-8-16(9-11-17)26-21(28)19(12-14-4-6-15(23)7-5-14)30-22(26)18(13-24)20(27)25-2/h4-11,19H,3,12H2,1-2H3,(H,25,27)/b22-18-
InChIKeyYTEKCHUHSROPJJ-PYCFMQQDSA-N
MW441.94 g/mol
LogP3.91
Rot. Bonds6

About (2Z)-2-[5-[(4-chlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide

(2Z)-2-[5-[(4-chlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide (PubChem CID 18874964) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is (2Z)-2-[5-[(4-chlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide.

Molecular Properties

Compound Name(2Z)-2-[5-[(4-chlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
PubChem CID18874964
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name(2Z)-2-[5-[(4-chlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
SMILESCCOc1ccc(N2C(=O)C(Cc3ccc(Cl)cc3)S/C2=C(/C#N)C(=O)NC)cc1
InChIInChI=1S/C22H20ClN3O3S/c1-3-29-17-10-8-16(9-11-17)26-21(28)19(12-14-4-6-15(23)7-5-14)30-22(26)18(13-24)20(27)25-2/h4-11,19H,3,12H2,1-2H3,(H,25,27)/b22-18-
InChIKeyYTEKCHUHSROPJJ-PYCFMQQDSA-N
XLogP3.91
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 53.91
H-Bond Donors ≤ 51
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

2-[5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
CID 4516864
(2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
CID 1177729
(2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
CID 1177717
(2Z)-2-[5-benzyl-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
CID 18875527
(2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
CID 18875535
(2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]-N-methylacetamide
CID 18874970
(2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
CID 18875880
(2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide
CID 18875661
(2Z)-N-(4-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 40995178
2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide
CID 3699720
(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)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
CID 18875534

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[5-[(4-chlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide?
The IUPAC name of (2Z)-2-[5-[(4-chlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide (CID 18874964) is (2Z)-2-[5-[(4-chlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide.
What is the SMILES notation for (2Z)-2-[5-[(4-chlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide?
The canonical SMILES for (2Z)-2-[5-[(4-chlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide is CCOc1ccc(N2C(=O)C(Cc3ccc(Cl)cc3)S/C2=C(/C#N)C(=O)NC)cc1.
What is the InChIKey of (2Z)-2-[5-[(4-chlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide?
The InChIKey is YTEKCHUHSROPJJ-PYCFMQQDSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-3-29-17-10-8-16(9-11-17)26-21(28)19(12-14-4-6-15(23)7-5-14)30-22(26)18(13-24)20(27)25-2/h4-11,19H,3,12H2,1-2H3,(H,25,27)/b22-18-.
What are the key properties of (2Z)-2-[5-[(4-chlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide?
(2Z)-2-[5-[(4-chlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide has a molecular weight of 441.94 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[5-[(4-chlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide is sourced from PubChem (CID 18874964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).