(5E)-5-(acridin-9-ylmethylidene)-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione

C31H20N2O3S — CID 10006174

About (5E)-5-(acridin-9-ylmethylidene)-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione

(5E)-5-(acridin-9-ylmethylidene)-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10006174) has the molecular formula C31H20N2O3S and a molecular weight of 500.58 g/mol. Its IUPAC name is (5E)-5-(acridin-9-ylmethylidene)-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-(acridin-9-ylmethylidene)-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 10006174
• Molecular Formula: C31H20N2O3S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.12
• IUPAC Name: (5E)-5-(acridin-9-ylmethylidene)-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C/c2c3ccccc3nc3ccccc23)C1=O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C31H20N2O3S/c34-28(22-16-14-21(15-17-22)20-8-2-1-3-9-20)19-33-30(35)29(37-31(33)36)18-25-23-10-4-6-12-26(23)32-27-13-7-5-11-24(25)27/h1-18H,19H2/b29-18+
• InChIKey: XOWPASQYWICSEX-RDRPBHBLSA-N
• XLogP: 6.97
• TPSA: 67.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	6.97
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(acridin-9-ylmethylidene)-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-(acridin-9-ylmethylidene)-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione (CID 10006174) is (5E)-5-(acridin-9-ylmethylidene)-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-(acridin-9-ylmethylidene)-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-(acridin-9-ylmethylidene)-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2c3ccccc3nc3ccccc23)C1=O)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of (5E)-5-(acridin-9-ylmethylidene)-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is XOWPASQYWICSEX-RDRPBHBLSA-N. The full InChI is InChI=1S/C31H20N2O3S/c34-28(22-16-14-21(15-17-22)20-8-2-1-3-9-20)19-33-30(35)29(37-31(33)36)18-25-23-10-4-6-12-26(23)32-27-13-7-5-11-24(25)27/h1-18H,19H2/b29-18+.

What are the key properties of (5E)-5-(acridin-9-ylmethylidene)-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-(acridin-9-ylmethylidene)-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 500.58 g/mol, XLogP of 6.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-(acridin-9-ylmethylidene)-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10006174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).