5-[(2-nitrophenyl)methylidene]-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione

C19H12N4O5S — CID 175684547

About 5-[(2-nitrophenyl)methylidene]-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione

5-[(2-nitrophenyl)methylidene]-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 175684547) has the molecular formula C19H12N4O5S and a molecular weight of 408.40 g/mol. Its IUPAC name is 5-[(2-nitrophenyl)methylidene]-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(2-nitrophenyl)methylidene]-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 175684547
• Molecular Formula: C19H12N4O5S
• Molecular Weight: 408.40 g/mol
• Exact Mass: 408.05
• IUPAC Name: 5-[(2-nitrophenyl)methylidene]-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1SC(=Cc2ccccc2[N+](=O)[O-])C(=O)N1Cc1nc(-c2ccccc2)no1
• InChI: InChI=1S/C19H12N4O5S/c24-18-15(10-13-8-4-5-9-14(13)23(26)27)29-19(25)22(18)11-16-20-17(21-28-16)12-6-2-1-3-7-12/h1-10H,11H2
• InChIKey: LSQDZQIHNFOZJT-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 119.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.40
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(2-nitrophenyl)methylidene]-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[(2-nitrophenyl)methylidene]-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione (CID 175684547) is 5-[(2-nitrophenyl)methylidene]-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[(2-nitrophenyl)methylidene]-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[(2-nitrophenyl)methylidene]-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccccc2[N+](=O)[O-])C(=O)N1Cc1nc(-c2ccccc2)no1.

What is the InChIKey of 5-[(2-nitrophenyl)methylidene]-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is LSQDZQIHNFOZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O5S/c24-18-15(10-13-8-4-5-9-14(13)23(26)27)29-19(25)22(18)11-16-20-17(21-28-16)12-6-2-1-3-7-12/h1-10H,11H2.

What are the key properties of 5-[(2-nitrophenyl)methylidene]-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione?

5-[(2-nitrophenyl)methylidene]-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 408.40 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-nitrophenyl)methylidene]-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 175684547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).