5-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]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

C33H39ClF2N8O3S — CID 163286068

About 5-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]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

5-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]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 163286068) has the molecular formula C33H39ClF2N8O3S and a molecular weight of 701.24 g/mol. Its IUPAC name is 5-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]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: 5-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]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: 163286068
• Molecular Formula: C33H39ClF2N8O3S
• Molecular Weight: 701.24 g/mol
• Exact Mass: 700.25
• IUPAC Name: 5-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]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: CN1CCN(c2cc(Cl)ccc2C=C2SC(=O)N(CCCN3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)C2=O)CC1
• InChI: InChI=1S/C33H39ClF2N8O3S/c1-39-9-15-42(16-10-39)29-18-25(34)4-3-24(29)17-30-31(45)44(32(46)48-30)8-2-7-40-11-13-41(14-12-40)20-33(47,21-43-23-37-22-38-43)27-6-5-26(35)19-28(27)36/h3-6,17-19,22-23,47H,2,7-16,20-21H2,1H3
• InChIKey: GPZXMEQZUBBPHD-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 101.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.24
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 5-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]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 5-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]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 163286068) is 5-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]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 5-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]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 5-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]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 CN1CCN(c2cc(Cl)ccc2C=C2SC(=O)N(CCCN3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)C2=O)CC1.

What is the InChIKey of 5-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]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 GPZXMEQZUBBPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClF2N8O3S/c1-39-9-15-42(16-10-39)29-18-25(34)4-3-24(29)17-30-31(45)44(32(46)48-30)8-2-7-40-11-13-41(14-12-40)20-33(47,21-43-23-37-22-38-43)27-6-5-26(35)19-28(27)36/h3-6,17-19,22-23,47H,2,7-16,20-21H2,1H3.

What are the key properties of 5-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]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?

5-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]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 701.24 g/mol, XLogP of 3.59, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]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 163286068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).