(2Z)-N-benzyl-2-[5-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide

C28H24ClN3O2S — CID 18875100

About (2Z)-N-benzyl-2-[5-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide

(2Z)-N-benzyl-2-[5-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (PubChem CID 18875100) has the molecular formula C28H24ClN3O2S and a molecular weight of 502.04 g/mol. Its IUPAC name is (2Z)-N-benzyl-2-[5-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.

Molecular Properties

• Compound Name: (2Z)-N-benzyl-2-[5-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
• PubChem CID: 18875100
• Molecular Formula: C28H24ClN3O2S
• Molecular Weight: 502.04 g/mol
• Exact Mass: 501.13
• IUPAC Name: (2Z)-N-benzyl-2-[5-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
• SMILES: Cc1ccc(N2C(=O)C(Cc3ccccc3Cl)S/C2=C(/C#N)C(=O)NCc2ccccc2)cc1C
• InChI: InChI=1S/C28H24ClN3O2S/c1-18-12-13-22(14-19(18)2)32-27(34)25(15-21-10-6-7-11-24(21)29)35-28(32)23(16-30)26(33)31-17-20-8-4-3-5-9-20/h3-14,25H,15,17H2,1-2H3,(H,31,33)/b28-23-
• InChIKey: SFCKOYRJQGCHES-NFFVHWSESA-N
• XLogP: 5.70
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.04
LogP ≤ 5	5.70
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)-N-benzyl-2-[5-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?

The IUPAC name of (2Z)-N-benzyl-2-[5-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (CID 18875100) is (2Z)-N-benzyl-2-[5-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.

What is the SMILES notation for (2Z)-N-benzyl-2-[5-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?

The canonical SMILES for (2Z)-N-benzyl-2-[5-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is Cc1ccc(N2C(=O)C(Cc3ccccc3Cl)S/C2=C(/C#N)C(=O)NCc2ccccc2)cc1C.

What is the InChIKey of (2Z)-N-benzyl-2-[5-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?

The InChIKey is SFCKOYRJQGCHES-NFFVHWSESA-N. The full InChI is InChI=1S/C28H24ClN3O2S/c1-18-12-13-22(14-19(18)2)32-27(34)25(15-21-10-6-7-11-24(21)29)35-28(32)23(16-30)26(33)31-17-20-8-4-3-5-9-20/h3-14,25H,15,17H2,1-2H3,(H,31,33)/b28-23-.

What are the key properties of (2Z)-N-benzyl-2-[5-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?

(2Z)-N-benzyl-2-[5-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide has a molecular weight of 502.04 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-benzyl-2-[5-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is sourced from PubChem (CID 18875100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).