(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide

C27H22FN3O2S — CID 18875557

About (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide

(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide (PubChem CID 18875557) has the molecular formula C27H22FN3O2S and a molecular weight of 471.56 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide.

Molecular Properties

• Compound Name: (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
• PubChem CID: 18875557
• Molecular Formula: C27H22FN3O2S
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.14
• IUPAC Name: (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
• SMILES: Cc1ccc(N2C(=O)C(Cc3ccccc3F)S/C2=C(/C#N)C(=O)Nc2ccccc2)cc1C
• InChI: InChI=1S/C27H22FN3O2S/c1-17-12-13-21(14-18(17)2)31-26(33)24(15-19-8-6-7-11-23(19)28)34-27(31)22(16-29)25(32)30-20-9-4-3-5-10-20/h3-14,24H,15H2,1-2H3,(H,30,32)/b27-22-
• InChIKey: FRPFDBAOQKSUDR-QYQHSDTDSA-N
• XLogP: 5.51
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	5.51
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-(3,4-dimethylphenyl)-5-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide?

The IUPAC name of (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide (CID 18875557) is (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide.

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

The canonical SMILES for (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide is Cc1ccc(N2C(=O)C(Cc3ccccc3F)S/C2=C(/C#N)C(=O)Nc2ccccc2)cc1C.

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

The InChIKey is FRPFDBAOQKSUDR-QYQHSDTDSA-N. The full InChI is InChI=1S/C27H22FN3O2S/c1-17-12-13-21(14-18(17)2)31-26(33)24(15-19-8-6-7-11-23(19)28)34-27(31)22(16-29)25(32)30-20-9-4-3-5-10-20/h3-14,24H,15H2,1-2H3,(H,30,32)/b27-22-.

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

(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide has a molecular weight of 471.56 g/mol, XLogP of 5.51, 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-[3-(3,4-dimethylphenyl)-5-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide is sourced from PubChem (CID 18875557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).