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

C28H24N4O4S — CID 5449067

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

(2Z)-2-cyano-2-[(5S)-3-(4-methylphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide (PubChem CID 5449067) has the molecular formula C28H24N4O4S and a molecular weight of 512.59 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5S)-3-(4-methylphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-cyano-2-[(5S)-3-(4-methylphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide
• PubChem CID: 5449067
• Molecular Formula: C28H24N4O4S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.15
• IUPAC Name: (2Z)-2-cyano-2-[(5S)-3-(4-methylphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide
• SMILES: Cc1ccc(N2C(=O)[C@H](Cc3cccc([N+](=O)[O-])c3)S/C2=C(/C#N)C(=O)NCCc2ccccc2)cc1
• InChI: InChI=1S/C28H24N4O4S/c1-19-10-12-22(13-11-19)31-27(34)25(17-21-8-5-9-23(16-21)32(35)36)37-28(31)24(18-29)26(33)30-15-14-20-6-3-2-4-7-20/h2-13,16,25H,14-15,17H2,1H3,(H,30,33)/b28-24-/t25-/m0/s1
• InChIKey: UVTNLLOFIJVDLL-UZEPBSNMSA-N
• XLogP: 4.69
• TPSA: 116.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2Z)-2-cyano-2-[(5S)-3-(4-methylphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide (CID 5449067) is (2Z)-2-cyano-2-[(5S)-3-(4-methylphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide.

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

The canonical SMILES for (2Z)-2-cyano-2-[(5S)-3-(4-methylphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide is Cc1ccc(N2C(=O)[C@H](Cc3cccc([N+](=O)[O-])c3)S/C2=C(/C#N)C(=O)NCCc2ccccc2)cc1.

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

The InChIKey is UVTNLLOFIJVDLL-UZEPBSNMSA-N. The full InChI is InChI=1S/C28H24N4O4S/c1-19-10-12-22(13-11-19)31-27(34)25(17-21-8-5-9-23(16-21)32(35)36)37-28(31)24(18-29)26(33)30-15-14-20-6-3-2-4-7-20/h2-13,16,25H,14-15,17H2,1H3,(H,30,33)/b28-24-/t25-/m0/s1.

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

(2Z)-2-cyano-2-[(5S)-3-(4-methylphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide has a molecular weight of 512.59 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-cyano-2-[(5S)-3-(4-methylphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 5449067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).