(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione

C19H14N2O6S — CID 126355936

About (5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126355936) has the molecular formula C19H14N2O6S and a molecular weight of 398.40 g/mol. Its IUPAC name is (5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126355936
• Molecular Formula: C19H14N2O6S
• Molecular Weight: 398.40 g/mol
• Exact Mass: 398.06
• IUPAC Name: (5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)N1CCc1ccccc1
• InChI: InChI=1S/C19H14N2O6S/c22-18-17(28-19(23)20(18)7-6-12-4-2-1-3-5-12)9-13-8-15-16(27-11-26-15)10-14(13)21(24)25/h1-5,8-10H,6-7,11H2/b17-9-
• InChIKey: TZBYITOYUUANBD-MFOYZWKCSA-N
• XLogP: 3.60
• TPSA: 98.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.40
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (CID 126355936) is (5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)N1CCc1ccccc1.

What is the InChIKey of (5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is TZBYITOYUUANBD-MFOYZWKCSA-N. The full InChI is InChI=1S/C19H14N2O6S/c22-18-17(28-19(23)20(18)7-6-12-4-2-1-3-5-12)9-13-8-15-16(27-11-26-15)10-14(13)21(24)25/h1-5,8-10H,6-7,11H2/b17-9-.

What are the key properties of (5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?

(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 398.40 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126355936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).