5-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C28H23ClFN3O3S — CID 75140355

About 5-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

5-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 75140355) has the molecular formula C28H23ClFN3O3S and a molecular weight of 536.03 g/mol. Its IUPAC name is 5-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 75140355
• Molecular Formula: C28H23ClFN3O3S
• Molecular Weight: 536.03 g/mol
• Exact Mass: 535.11
• IUPAC Name: 5-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(c1cccc(C=C2SC(=O)N(Cc3ccc(F)cc3)C2=O)c1)N1CCN(c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C28H23ClFN3O3S/c29-22-5-2-6-24(17-22)31-11-13-32(14-12-31)26(34)21-4-1-3-20(15-21)16-25-27(35)33(28(36)37-25)18-19-7-9-23(30)10-8-19/h1-10,15-17H,11-14,18H2
• InChIKey: BEFMEDWWHWTMRX-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 60.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.03
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 75140355) is 5-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C(c1cccc(C=C2SC(=O)N(Cc3ccc(F)cc3)C2=O)c1)N1CCN(c2cccc(Cl)c2)CC1.

What is the InChIKey of 5-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is BEFMEDWWHWTMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN3O3S/c29-22-5-2-6-24(17-22)31-11-13-32(14-12-31)26(34)21-4-1-3-20(15-21)16-25-27(35)33(28(36)37-25)18-19-7-9-23(30)10-8-19/h1-10,15-17H,11-14,18H2.

What are the key properties of 5-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

5-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 536.03 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 75140355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).