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

C28H23Cl2N3O2S — CID 18875588

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

(2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide (PubChem CID 18875588) has the molecular formula C28H23Cl2N3O2S and a molecular weight of 536.48 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide
• PubChem CID: 18875588
• Molecular Formula: C28H23Cl2N3O2S
• Molecular Weight: 536.48 g/mol
• Exact Mass: 535.09
• IUPAC Name: (2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide
• SMILES: CCc1ccc(N2C(=O)C(Cc3cccc(Cl)c3Cl)S/C2=C(/C#N)C(=O)Nc2ccccc2C)cc1
• InChI: InChI=1S/C28H23Cl2N3O2S/c1-3-18-11-13-20(14-12-18)33-27(35)24(15-19-8-6-9-22(29)25(19)30)36-28(33)21(16-31)26(34)32-23-10-5-4-7-17(23)2/h4-14,24H,3,15H2,1-2H3,(H,32,34)/b28-21-
• InChIKey: YZFQXDHHKBXBSX-HFTWOUSFSA-N
• XLogP: 6.93
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.48
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide?

The IUPAC name of (2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide (CID 18875588) is (2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for (2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide?

The canonical SMILES for (2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide is CCc1ccc(N2C(=O)C(Cc3cccc(Cl)c3Cl)S/C2=C(/C#N)C(=O)Nc2ccccc2C)cc1.

What is the InChIKey of (2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide?

The InChIKey is YZFQXDHHKBXBSX-HFTWOUSFSA-N. The full InChI is InChI=1S/C28H23Cl2N3O2S/c1-3-18-11-13-20(14-12-18)33-27(35)24(15-19-8-6-9-22(29)25(19)30)36-28(33)21(16-31)26(34)32-23-10-5-4-7-17(23)2/h4-14,24H,3,15H2,1-2H3,(H,32,34)/b28-21-.

What are the key properties of (2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide?

(2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide has a molecular weight of 536.48 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 18875588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).