3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C17H10ClFN2O4S — CID 1498692

About 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1498692) has the molecular formula C17H10ClFN2O4S and a molecular weight of 392.80 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 1498692
• Molecular Formula: C17H10ClFN2O4S
• Molecular Weight: 392.80 g/mol
• Exact Mass: 392.00
• IUPAC Name: 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1SC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H10ClFN2O4S/c18-13-2-1-3-14(19)12(13)9-20-16(22)15(26-17(20)23)8-10-4-6-11(7-5-10)21(24)25/h1-8H,9H2
• InChIKey: NZYJUAIPUHZZPK-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 80.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.80
LogP ≤ 5	4.62
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': '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 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 1498692) is 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N1Cc1c(F)cccc1Cl.

What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is NZYJUAIPUHZZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN2O4S/c18-13-2-1-3-14(19)12(13)9-20-16(22)15(26-17(20)23)8-10-4-6-11(7-5-10)21(24)25/h1-8H,9H2.

What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 392.80 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1498692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).