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

C28H25N3O3S — CID 41078790

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

(2Z)-2-cyano-2-[(5R)-5-[(3-methoxyphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide (PubChem CID 41078790) has the molecular formula C28H25N3O3S and a molecular weight of 483.59 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5R)-5-[(3-methoxyphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-cyano-2-[(5R)-5-[(3-methoxyphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
• PubChem CID: 41078790
• Molecular Formula: C28H25N3O3S
• Molecular Weight: 483.59 g/mol
• Exact Mass: 483.16
• IUPAC Name: (2Z)-2-cyano-2-[(5R)-5-[(3-methoxyphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
• SMILES: COc1cccc(C[C@H]2S/C(=C(/C#N)C(=O)Nc3ccc(C)cc3)N(c3ccccc3C)C2=O)c1
• InChI: InChI=1S/C28H25N3O3S/c1-18-11-13-21(14-12-18)30-26(32)23(17-29)28-31(24-10-5-4-7-19(24)2)27(33)25(35-28)16-20-8-6-9-22(15-20)34-3/h4-15,25H,16H2,1-3H3,(H,30,32)/b28-23-/t25-/m1/s1
• InChIKey: GGBHRDMAZDDSCR-RAMZYJDASA-N
• XLogP: 5.38
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.59
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(3-methoxyphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide?

The IUPAC name of (2Z)-2-cyano-2-[(5R)-5-[(3-methoxyphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide (CID 41078790) is (2Z)-2-cyano-2-[(5R)-5-[(3-methoxyphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for (2Z)-2-cyano-2-[(5R)-5-[(3-methoxyphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide is COc1cccc(C[C@H]2S/C(=C(/C#N)C(=O)Nc3ccc(C)cc3)N(c3ccccc3C)C2=O)c1.

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

The InChIKey is GGBHRDMAZDDSCR-RAMZYJDASA-N. The full InChI is InChI=1S/C28H25N3O3S/c1-18-11-13-21(14-12-18)30-26(32)23(17-29)28-31(24-10-5-4-7-19(24)2)27(33)25(35-28)16-20-8-6-9-22(15-20)34-3/h4-15,25H,16H2,1-3H3,(H,30,32)/b28-23-/t25-/m1/s1.

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

(2Z)-2-cyano-2-[(5R)-5-[(3-methoxyphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide has a molecular weight of 483.59 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-cyano-2-[(5R)-5-[(3-methoxyphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 41078790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).