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

C28H23F2N3O3S — CID 42871396

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

(5Z)-3-[(4-fluorophenyl)methyl]-5-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 42871396) has the molecular formula C28H23F2N3O3S and a molecular weight of 519.57 g/mol. Its IUPAC name is (5Z)-3-[(4-fluorophenyl)methyl]-5-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(4-fluorophenyl)methyl]-5-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 42871396
• Molecular Formula: C28H23F2N3O3S
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.14
• IUPAC Name: (5Z)-3-[(4-fluorophenyl)methyl]-5-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(c1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1)N1CCN(c2ccccc2F)CC1
• InChI: InChI=1S/C28H23F2N3O3S/c29-22-11-7-20(8-12-22)18-33-27(35)25(37-28(33)36)17-19-5-9-21(10-6-19)26(34)32-15-13-31(14-16-32)24-4-2-1-3-23(24)30/h1-12,17H,13-16,18H2/b25-17-
• InChIKey: XRWXFDMSFZQJRX-UQQQWYQISA-N
• XLogP: 5.16
• 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	519.57
LogP ≤ 5	5.16
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 (5Z)-3-[(4-fluorophenyl)methyl]-5-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(4-fluorophenyl)methyl]-5-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 42871396) is (5Z)-3-[(4-fluorophenyl)methyl]-5-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-[(4-fluorophenyl)methyl]-5-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C(c1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1)N1CCN(c2ccccc2F)CC1.

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

The InChIKey is XRWXFDMSFZQJRX-UQQQWYQISA-N. The full InChI is InChI=1S/C28H23F2N3O3S/c29-22-11-7-20(8-12-22)18-33-27(35)25(37-28(33)36)17-19-5-9-21(10-6-19)26(34)32-15-13-31(14-16-32)24-4-2-1-3-23(24)30/h1-12,17H,13-16,18H2/b25-17-.

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

(5Z)-3-[(4-fluorophenyl)methyl]-5-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 519.57 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(4-fluorophenyl)methyl]-5-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 42871396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).