(5E)-5-[(4-chlorophenyl)methylidene]-3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,3-thiazolidine-2,4-dione

C28H29ClF2N6O3S — CID 163286101

About (5E)-5-[(4-chlorophenyl)methylidene]-3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(4-chlorophenyl)methylidene]-3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,3-thiazolidine-2,4-dione (PubChem CID 163286101) has the molecular formula C28H29ClF2N6O3S and a molecular weight of 603.10 g/mol. Its IUPAC name is (5E)-5-[(4-chlorophenyl)methylidene]-3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(4-chlorophenyl)methylidene]-3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 163286101
• Molecular Formula: C28H29ClF2N6O3S
• Molecular Weight: 603.10 g/mol
• Exact Mass: 602.17
• IUPAC Name: (5E)-5-[(4-chlorophenyl)methylidene]-3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(Cl)cc2)C(=O)N1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1
• InChI: InChI=1S/C28H29ClF2N6O3S/c29-21-4-2-20(3-5-21)14-25-26(38)37(27(39)41-25)9-1-8-34-10-12-35(13-11-34)16-28(40,17-36-19-32-18-33-36)23-7-6-22(30)15-24(23)31/h2-7,14-15,18-19,40H,1,8-13,16-17H2/b25-14+
• InChIKey: WSUPJELWBKIYHI-AFUMVMLFSA-N
• XLogP: 3.84
• TPSA: 94.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.10
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[(4-chlorophenyl)methylidene]-3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(4-chlorophenyl)methylidene]-3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,3-thiazolidine-2,4-dione (CID 163286101) is (5E)-5-[(4-chlorophenyl)methylidene]-3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[(4-chlorophenyl)methylidene]-3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[(4-chlorophenyl)methylidene]-3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(Cl)cc2)C(=O)N1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1.

What is the InChIKey of (5E)-5-[(4-chlorophenyl)methylidene]-3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is WSUPJELWBKIYHI-AFUMVMLFSA-N. The full InChI is InChI=1S/C28H29ClF2N6O3S/c29-21-4-2-20(3-5-21)14-25-26(38)37(27(39)41-25)9-1-8-34-10-12-35(13-11-34)16-28(40,17-36-19-32-18-33-36)23-7-6-22(30)15-24(23)31/h2-7,14-15,18-19,40H,1,8-13,16-17H2/b25-14+.

What are the key properties of (5E)-5-[(4-chlorophenyl)methylidene]-3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[(4-chlorophenyl)methylidene]-3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 603.10 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(4-chlorophenyl)methylidene]-3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 163286101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).