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

C25H16Cl2FN3O2S — CID 41271927

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

(2Z)-2-cyano-2-[(5S)-5-[(2,5-dichlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide (PubChem CID 41271927) has the molecular formula C25H16Cl2FN3O2S and a molecular weight of 512.39 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5S)-5-[(2,5-dichlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide.

Molecular Properties

• Compound Name: (2Z)-2-cyano-2-[(5S)-5-[(2,5-dichlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
• PubChem CID: 41271927
• Molecular Formula: C25H16Cl2FN3O2S
• Molecular Weight: 512.39 g/mol
• Exact Mass: 511.03
• IUPAC Name: (2Z)-2-cyano-2-[(5S)-5-[(2,5-dichlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
• SMILES: N#C/C(C(=O)Nc1ccccc1)=C1/S[C@@H](Cc2cc(Cl)ccc2Cl)C(=O)N1c1ccc(F)cc1
• InChI: InChI=1S/C25H16Cl2FN3O2S/c26-16-6-11-21(27)15(12-16)13-22-24(33)31(19-9-7-17(28)8-10-19)25(34-22)20(14-29)23(32)30-18-4-2-1-3-5-18/h1-12,22H,13H2,(H,30,32)/b25-20-/t22-/m0/s1
• InChIKey: AVKGUZIRZNYDDY-WTALZMIHSA-N
• XLogP: 6.20
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.39
LogP ≤ 5	6.20
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-[(5S)-5-[(2,5-dichlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide?

The IUPAC name of (2Z)-2-cyano-2-[(5S)-5-[(2,5-dichlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide (CID 41271927) is (2Z)-2-cyano-2-[(5S)-5-[(2,5-dichlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide.

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

The canonical SMILES for (2Z)-2-cyano-2-[(5S)-5-[(2,5-dichlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide is N#C/C(C(=O)Nc1ccccc1)=C1/S[C@@H](Cc2cc(Cl)ccc2Cl)C(=O)N1c1ccc(F)cc1.

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

The InChIKey is AVKGUZIRZNYDDY-WTALZMIHSA-N. The full InChI is InChI=1S/C25H16Cl2FN3O2S/c26-16-6-11-21(27)15(12-16)13-22-24(33)31(19-9-7-17(28)8-10-19)25(34-22)20(14-29)23(32)30-18-4-2-1-3-5-18/h1-12,22H,13H2,(H,30,32)/b25-20-/t22-/m0/s1.

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

(2Z)-2-cyano-2-[(5S)-5-[(2,5-dichlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide has a molecular weight of 512.39 g/mol, XLogP of 6.20, 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-[(5S)-5-[(2,5-dichlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide is sourced from PubChem (CID 41271927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).