5-(anthracen-9-ylmethylidene)-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C25H15ClFNO2S — CID 4547680

About 5-(anthracen-9-ylmethylidene)-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

5-(anthracen-9-ylmethylidene)-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 4547680) has the molecular formula C25H15ClFNO2S and a molecular weight of 447.92 g/mol. Its IUPAC name is 5-(anthracen-9-ylmethylidene)-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(anthracen-9-ylmethylidene)-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 4547680
• Molecular Formula: C25H15ClFNO2S
• Molecular Weight: 447.92 g/mol
• Exact Mass: 447.05
• IUPAC Name: 5-(anthracen-9-ylmethylidene)-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1SC(=Cc2c3ccccc3cc3ccccc23)C(=O)N1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C25H15ClFNO2S/c26-21-10-5-11-22(27)20(21)14-28-24(29)23(31-25(28)30)13-19-17-8-3-1-6-15(17)12-16-7-2-4-9-18(16)19/h1-13H,14H2
• InChIKey: MCIIXKPZDPJCBJ-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.92
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 5-(anthracen-9-ylmethylidene)-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-(anthracen-9-ylmethylidene)-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 4547680) is 5-(anthracen-9-ylmethylidene)-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-(anthracen-9-ylmethylidene)-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-(anthracen-9-ylmethylidene)-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2c3ccccc3cc3ccccc23)C(=O)N1Cc1c(F)cccc1Cl.

What is the InChIKey of 5-(anthracen-9-ylmethylidene)-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is MCIIXKPZDPJCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClFNO2S/c26-21-10-5-11-22(27)20(21)14-28-24(29)23(31-25(28)30)13-19-17-8-3-1-6-15(17)12-16-7-2-4-9-18(16)19/h1-13H,14H2.

What are the key properties of 5-(anthracen-9-ylmethylidene)-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

5-(anthracen-9-ylmethylidene)-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 447.92 g/mol, XLogP of 7.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(anthracen-9-ylmethylidene)-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4547680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).