(5E)-5-[(2-fluorophenyl)methylidene]-3-[(1R)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione

C23H21Cl3FN3O2S — CID 98176858

About (5E)-5-[(2-fluorophenyl)methylidene]-3-[(1R)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(2-fluorophenyl)methylidene]-3-[(1R)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 98176858) has the molecular formula C23H21Cl3FN3O2S and a molecular weight of 528.86 g/mol. Its IUPAC name is (5E)-5-[(2-fluorophenyl)methylidene]-3-[(1R)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(2-fluorophenyl)methylidene]-3-[(1R)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 98176858
• Molecular Formula: C23H21Cl3FN3O2S
• Molecular Weight: 528.86 g/mol
• Exact Mass: 527.04
• IUPAC Name: (5E)-5-[(2-fluorophenyl)methylidene]-3-[(1R)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(N2CCN([C@H](N3C(=O)S/C(=C/c4ccccc4F)C3=O)C(Cl)(Cl)Cl)CC2)cc1
• InChI: InChI=1S/C23H21Cl3FN3O2S/c1-15-6-8-17(9-7-15)28-10-12-29(13-11-28)21(23(24,25)26)30-20(31)19(33-22(30)32)14-16-4-2-3-5-18(16)27/h2-9,14,21H,10-13H2,1H3/b19-14+/t21-/m1/s1
• InChIKey: WDGXYHPBHRNAPV-CKNGIZQFSA-N
• XLogP: 5.69
• TPSA: 43.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.86
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-fluorophenyl)methylidene]-3-[(1R)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(2-fluorophenyl)methylidene]-3-[(1R)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione (CID 98176858) is (5E)-5-[(2-fluorophenyl)methylidene]-3-[(1R)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[(2-fluorophenyl)methylidene]-3-[(1R)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[(2-fluorophenyl)methylidene]-3-[(1R)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(N2CCN([C@H](N3C(=O)S/C(=C/c4ccccc4F)C3=O)C(Cl)(Cl)Cl)CC2)cc1.

What is the InChIKey of (5E)-5-[(2-fluorophenyl)methylidene]-3-[(1R)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is WDGXYHPBHRNAPV-CKNGIZQFSA-N. The full InChI is InChI=1S/C23H21Cl3FN3O2S/c1-15-6-8-17(9-7-15)28-10-12-29(13-11-28)21(23(24,25)26)30-20(31)19(33-22(30)32)14-16-4-2-3-5-18(16)27/h2-9,14,21H,10-13H2,1H3/b19-14+/t21-/m1/s1.

What are the key properties of (5E)-5-[(2-fluorophenyl)methylidene]-3-[(1R)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[(2-fluorophenyl)methylidene]-3-[(1R)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 528.86 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(2-fluorophenyl)methylidene]-3-[(1R)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 98176858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).