ethyl 4-[[(2Z)-2-[(5R)-5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoate

C28H22ClN3O4S — CID 98142990

IUPACethyl 4-[[(2Z)-2-[(5R)-5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C2\S[C@H](Cc3ccccc3Cl)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C28H22ClN3O4S/c1-2-36-28(35)18-12-14-20(15-13-18)31-25(33)22(17-30)27-32(21-9-4-3-5-10-21)26(34)24(37-27)16-19-8-6-7-11-23(19)29/h3-15,24H,2,16H2,1H3,(H,31,33)/b27-22-/t24-/m1/s1
InChIKeyABFFFRVBNOEEKX-OGCOBRASSA-N
MW532.02 g/mol
LogP5.58
Rot. Bonds7

About ethyl 4-[[(2Z)-2-[(5R)-5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoate

ethyl 4-[[(2Z)-2-[(5R)-5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoate (PubChem CID 98142990) has the molecular formula C28H22ClN3O4S and a molecular weight of 532.02 g/mol. Its IUPAC name is ethyl 4-[[(2Z)-2-[(5R)-5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2Z)-2-[(5R)-5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoate
PubChem CID98142990
Molecular FormulaC28H22ClN3O4S
Molecular Weight532.02 g/mol
Exact Mass531.10
IUPAC Nameethyl 4-[[(2Z)-2-[(5R)-5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C2\S[C@H](Cc3ccccc3Cl)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C28H22ClN3O4S/c1-2-36-28(35)18-12-14-20(15-13-18)31-25(33)22(17-30)27-32(21-9-4-3-5-10-21)26(34)24(37-27)16-19-8-6-7-11-23(19)29/h3-15,24H,2,16H2,1H3,(H,31,33)/b27-22-/t24-/m1/s1
InChIKeyABFFFRVBNOEEKX-OGCOBRASSA-N
XLogP5.58
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.02
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(2Z)-2-[(5R)-5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate
CID 3695446
ethyl 4-[[(2Z,5R)-2-[1-cyano-2-(4-methoxyanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate
CID 98148520
ethyl 4-[[2-cyano-2-[4-oxo-3-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetyl]amino]benzoate
CID 4871592
2-[5-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide
CID 5155732
(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]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,6-dimethylphenyl)acetamide
CID 5195850
N-(4-bromophenyl)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 4978717
(2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
CID 6914825
(2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
CID 1177799
(2Z)-2-[5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide
CID 18875628
(2Z)-2-[(5R)-3-(4-bromophenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-chlorophenyl)-2-cyanoacetamide
CID 98158136
2-cyano-N-(3,4-dichlorophenyl)-2-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 4977383

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2Z)-2-[(5R)-5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2Z)-2-[(5R)-5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoate (CID 98142990) is ethyl 4-[[(2Z)-2-[(5R)-5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2Z)-2-[(5R)-5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2Z)-2-[(5R)-5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)/C(C#N)=C2\S[C@H](Cc3ccccc3Cl)C(=O)N2c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[(2Z)-2-[(5R)-5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoate?
The InChIKey is ABFFFRVBNOEEKX-OGCOBRASSA-N. The full InChI is InChI=1S/C28H22ClN3O4S/c1-2-36-28(35)18-12-14-20(15-13-18)31-25(33)22(17-30)27-32(21-9-4-3-5-10-21)26(34)24(37-27)16-19-8-6-7-11-23(19)29/h3-15,24H,2,16H2,1H3,(H,31,33)/b27-22-/t24-/m1/s1.
What are the key properties of ethyl 4-[[(2Z)-2-[(5R)-5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoate?
ethyl 4-[[(2Z)-2-[(5R)-5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoate has a molecular weight of 532.02 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2Z)-2-[(5R)-5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoate is sourced from PubChem (CID 98142990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).