(5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione

C23H15N3O8S — CID 126358688

About (5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (PubChem CID 126358688) has the molecular formula C23H15N3O8S and a molecular weight of 493.45 g/mol. Its IUPAC name is (5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126358688
• Molecular Formula: C23H15N3O8S
• Molecular Weight: 493.45 g/mol
• Exact Mass: 493.06
• IUPAC Name: (5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
• SMILES: COc1cccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H15N3O8S/c1-33-19-9-5-6-14(12-20-22(27)24(23(28)35-20)15-7-3-2-4-8-15)21(19)34-18-11-10-16(25(29)30)13-17(18)26(31)32/h2-13H,1H3/b20-12-
• InChIKey: GFONKIHAOYKKMQ-NDENLUEZSA-N
• XLogP: 5.54
• TPSA: 142.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.45
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (CID 126358688) is (5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is COc1cccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of (5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?

The InChIKey is GFONKIHAOYKKMQ-NDENLUEZSA-N. The full InChI is InChI=1S/C23H15N3O8S/c1-33-19-9-5-6-14(12-20-22(27)24(23(28)35-20)15-7-3-2-4-8-15)21(19)34-18-11-10-16(25(29)30)13-17(18)26(31)32/h2-13H,1H3/b20-12-.

What are the key properties of (5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione has a molecular weight of 493.45 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126358688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).