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

C30H29N3O2S — CID 18875692

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

(2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide (PubChem CID 18875692) has the molecular formula C30H29N3O2S and a molecular weight of 495.65 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide
• PubChem CID: 18875692
• Molecular Formula: C30H29N3O2S
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.20
• IUPAC Name: (2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide
• SMILES: CCc1ccc(CC2S/C(=C(/C#N)C(=O)Nc3cccc(C)c3)N(c3ccc(CC)cc3)C2=O)cc1
• InChI: InChI=1S/C30H29N3O2S/c1-4-21-9-11-23(12-10-21)18-27-29(35)33(25-15-13-22(5-2)14-16-25)30(36-27)26(19-31)28(34)32-24-8-6-7-20(3)17-24/h6-17,27H,4-5,18H2,1-3H3,(H,32,34)/b30-26-
• InChIKey: SCGJEEUNFXQNQC-BXVZCJGGSA-N
• XLogP: 6.18
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	6.18
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-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide?

The IUPAC name of (2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide (CID 18875692) is (2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for (2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide is CCc1ccc(CC2S/C(=C(/C#N)C(=O)Nc3cccc(C)c3)N(c3ccc(CC)cc3)C2=O)cc1.

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

The InChIKey is SCGJEEUNFXQNQC-BXVZCJGGSA-N. The full InChI is InChI=1S/C30H29N3O2S/c1-4-21-9-11-23(12-10-21)18-27-29(35)33(25-15-13-22(5-2)14-16-25)30(36-27)26(19-31)28(34)32-24-8-6-7-20(3)17-24/h6-17,27H,4-5,18H2,1-3H3,(H,32,34)/b30-26-.

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

(2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide has a molecular weight of 495.65 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 18875692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).