(2Z)-N-(2-chlorophenyl)-2-cyano-2-[(5S)-5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide

C26H20ClN3O2S — CID 40995219

IUPAC(2Z)-N-(2-chlorophenyl)-2-cyano-2-[(5S)-5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
SMILESCc1ccc(C[C@@H]2S/C(=C(/C#N)C(=O)Nc3ccccc3Cl)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H20ClN3O2S/c1-17-11-13-18(14-12-17)15-23-25(32)30(19-7-3-2-4-8-19)26(33-23)20(16-28)24(31)29-22-10-6-5-9-21(22)27/h2-14,23H,15H2,1H3,(H,29,31)/b26-20-/t23-/m0/s1
InChIKeyGJTZINGSABFQQO-RKZIHRPTSA-N
MW473.99 g/mol
LogP5.71
Rot. Bonds5

About (2Z)-N-(2-chlorophenyl)-2-cyano-2-[(5S)-5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide

(2Z)-N-(2-chlorophenyl)-2-cyano-2-[(5S)-5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 40995219) has the molecular formula C26H20ClN3O2S and a molecular weight of 473.99 g/mol. Its IUPAC name is (2Z)-N-(2-chlorophenyl)-2-cyano-2-[(5S)-5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2Z)-N-(2-chlorophenyl)-2-cyano-2-[(5S)-5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID40995219
Molecular FormulaC26H20ClN3O2S
Molecular Weight473.99 g/mol
Exact Mass473.10
IUPAC Name(2Z)-N-(2-chlorophenyl)-2-cyano-2-[(5S)-5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
SMILESCc1ccc(C[C@@H]2S/C(=C(/C#N)C(=O)Nc3ccccc3Cl)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H20ClN3O2S/c1-17-11-13-18(14-12-17)15-23-25(32)30(19-7-3-2-4-8-19)26(33-23)20(16-28)24(31)29-22-10-6-5-9-21(22)27/h2-14,23H,15H2,1H3,(H,29,31)/b26-20-/t23-/m0/s1
InChIKeyGJTZINGSABFQQO-RKZIHRPTSA-N
XLogP5.71
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.99
LogP ≤ 55.71
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'}

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Related Compounds

2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2-chlorophenyl)-2-cyanoacetamide
CID 3322823
N-(2-chlorophenyl)-2-cyano-2-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 4560928
(2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
CID 6914825
2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-fluorophenyl)acetamide
CID 3427064
(2Z)-2-cyano-N-(2-methylphenyl)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]acetamide
CID 18875599
2-[5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
CID 4516864
(2Z)-2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,5-dichlorophenyl)acetamide
CID 6222550
(2E)-2-[(5R)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,4-dichlorophenyl)acetamide
CID 98340508
(2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
CID 6138109
N-benzyl-2-[5-benzyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 5142449
2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide
CID 3699720
2-[5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
CID 4516865

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-(2-chlorophenyl)-2-cyano-2-[(5S)-5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?
The IUPAC name of (2Z)-N-(2-chlorophenyl)-2-cyano-2-[(5S)-5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide (CID 40995219) is (2Z)-N-(2-chlorophenyl)-2-cyano-2-[(5S)-5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide.
What is the SMILES notation for (2Z)-N-(2-chlorophenyl)-2-cyano-2-[(5S)-5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?
The canonical SMILES for (2Z)-N-(2-chlorophenyl)-2-cyano-2-[(5S)-5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide is Cc1ccc(C[C@@H]2S/C(=C(/C#N)C(=O)Nc3ccccc3Cl)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of (2Z)-N-(2-chlorophenyl)-2-cyano-2-[(5S)-5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is GJTZINGSABFQQO-RKZIHRPTSA-N. The full InChI is InChI=1S/C26H20ClN3O2S/c1-17-11-13-18(14-12-17)15-23-25(32)30(19-7-3-2-4-8-19)26(33-23)20(16-28)24(31)29-22-10-6-5-9-21(22)27/h2-14,23H,15H2,1H3,(H,29,31)/b26-20-/t23-/m0/s1.
What are the key properties of (2Z)-N-(2-chlorophenyl)-2-cyano-2-[(5S)-5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?
(2Z)-N-(2-chlorophenyl)-2-cyano-2-[(5S)-5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 473.99 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-(2-chlorophenyl)-2-cyano-2-[(5S)-5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 40995219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).