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

C28H23Cl2N3O2S — CID 98158067

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

(2Z)-2-cyano-2-[(5R)-5-[(2,5-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide (PubChem CID 98158067) has the molecular formula C28H23Cl2N3O2S and a molecular weight of 536.48 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5R)-5-[(2,5-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-cyano-2-[(5R)-5-[(2,5-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
• PubChem CID: 98158067
• Molecular Formula: C28H23Cl2N3O2S
• Molecular Weight: 536.48 g/mol
• Exact Mass: 535.09
• IUPAC Name: (2Z)-2-cyano-2-[(5R)-5-[(2,5-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)/C(C#N)=C2\S[C@H](Cc3cc(Cl)ccc3Cl)C(=O)N2c2ccc(C)c(C)c2)cc1
• InChI: InChI=1S/C28H23Cl2N3O2S/c1-16-4-8-21(9-5-16)32-26(34)23(15-31)28-33(22-10-6-17(2)18(3)12-22)27(35)25(36-28)14-19-13-20(29)7-11-24(19)30/h4-13,25H,14H2,1-3H3,(H,32,34)/b28-23-/t25-/m1/s1
• InChIKey: MJVKEZNDDPTAJQ-RAMZYJDASA-N
• XLogP: 6.98
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.48
LogP ≤ 5	6.98
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-[(5R)-5-[(2,5-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide?

The IUPAC name of (2Z)-2-cyano-2-[(5R)-5-[(2,5-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide (CID 98158067) is (2Z)-2-cyano-2-[(5R)-5-[(2,5-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for (2Z)-2-cyano-2-[(5R)-5-[(2,5-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)/C(C#N)=C2\S[C@H](Cc3cc(Cl)ccc3Cl)C(=O)N2c2ccc(C)c(C)c2)cc1.

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

The InChIKey is MJVKEZNDDPTAJQ-RAMZYJDASA-N. The full InChI is InChI=1S/C28H23Cl2N3O2S/c1-16-4-8-21(9-5-16)32-26(34)23(15-31)28-33(22-10-6-17(2)18(3)12-22)27(35)25(36-28)14-19-13-20(29)7-11-24(19)30/h4-13,25H,14H2,1-3H3,(H,32,34)/b28-23-/t25-/m1/s1.

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

(2Z)-2-cyano-2-[(5R)-5-[(2,5-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide has a molecular weight of 536.48 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-cyano-2-[(5R)-5-[(2,5-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 98158067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).