5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C23H14ClFN2O4S2 — CID 3625164

About 5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 3625164) has the molecular formula C23H14ClFN2O4S2 and a molecular weight of 500.96 g/mol. Its IUPAC name is 5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 3625164
• Molecular Formula: C23H14ClFN2O4S2
• Molecular Weight: 500.96 g/mol
• Exact Mass: 500.01
• IUPAC Name: 5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1SC(=Cc2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)C(=O)N1Cc1ccccc1F
• InChI: InChI=1S/C23H14ClFN2O4S2/c24-16-6-8-17(9-7-16)32-20-10-5-14(11-19(20)27(30)31)12-21-22(28)26(23(29)33-21)13-15-3-1-2-4-18(15)25/h1-12H,13H2
• InChIKey: LVXVWHULHYTTJG-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 80.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.96
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 3625164) is 5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)C(=O)N1Cc1ccccc1F.

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

The InChIKey is LVXVWHULHYTTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClFN2O4S2/c24-16-6-8-17(9-7-16)32-20-10-5-14(11-19(20)27(30)31)12-21-22(28)26(23(29)33-21)13-15-3-1-2-4-18(15)25/h1-12H,13H2.

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

5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 500.96 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3625164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).