5-(acridin-9-ylmethylidene)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

C24H15N3O4S — CID 74079361

About 5-(acridin-9-ylmethylidene)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

5-(acridin-9-ylmethylidene)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 74079361) has the molecular formula C24H15N3O4S and a molecular weight of 441.47 g/mol. Its IUPAC name is 5-(acridin-9-ylmethylidene)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(acridin-9-ylmethylidene)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 74079361
• Molecular Formula: C24H15N3O4S
• Molecular Weight: 441.47 g/mol
• Exact Mass: 441.08
• IUPAC Name: 5-(acridin-9-ylmethylidene)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1SC(=Cc2c3ccccc3nc3ccccc23)C(=O)N1Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H15N3O4S/c28-23-22(32-24(29)26(23)14-15-9-11-16(12-10-15)27(30)31)13-19-17-5-1-3-7-20(17)25-21-8-4-2-6-18(19)21/h1-13H,14H2
• InChIKey: STEGWMUHYXHVNT-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 93.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.47
LogP ≤ 5	5.53
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(acridin-9-ylmethylidene)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-(acridin-9-ylmethylidene)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 74079361) is 5-(acridin-9-ylmethylidene)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-(acridin-9-ylmethylidene)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-(acridin-9-ylmethylidene)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2c3ccccc3nc3ccccc23)C(=O)N1Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 5-(acridin-9-ylmethylidene)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is STEGWMUHYXHVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3O4S/c28-23-22(32-24(29)26(23)14-15-9-11-16(12-10-15)27(30)31)13-19-17-5-1-3-7-20(17)25-21-8-4-2-6-18(19)21/h1-13H,14H2.

What are the key properties of 5-(acridin-9-ylmethylidene)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

5-(acridin-9-ylmethylidene)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 441.47 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(acridin-9-ylmethylidene)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 74079361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).