3-(3-chloro-4-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-5'-nitro-1-oxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione

C23H14ClF2N3O5S — CID 54590024

About 3-(3-chloro-4-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-5'-nitro-1-oxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione

3-(3-chloro-4-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-5'-nitro-1-oxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione (PubChem CID 54590024) has the molecular formula C23H14ClF2N3O5S and a molecular weight of 517.90 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-5'-nitro-1-oxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione.

Molecular Properties

• Compound Name: 3-(3-chloro-4-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-5'-nitro-1-oxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
• PubChem CID: 54590024
• Molecular Formula: C23H14ClF2N3O5S
• Molecular Weight: 517.90 g/mol
• Exact Mass: 517.03
• IUPAC Name: 3-(3-chloro-4-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-5'-nitro-1-oxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
• SMILES: O=C1CS(=O)C2(C(=O)N(Cc3ccc(F)cc3)c3ccc([N+](=O)[O-])cc32)N1c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C23H14ClF2N3O5S/c24-18-10-15(5-7-19(18)26)28-21(30)12-35(34)23(28)17-9-16(29(32)33)6-8-20(17)27(22(23)31)11-13-1-3-14(25)4-2-13/h1-10H,11-12H2
• InChIKey: IKMPHIXOWDNMAR-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 100.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.90
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-5'-nitro-1-oxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?

The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-5'-nitro-1-oxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione (CID 54590024) is 3-(3-chloro-4-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-5'-nitro-1-oxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione.

What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-5'-nitro-1-oxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?

The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-5'-nitro-1-oxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione is O=C1CS(=O)C2(C(=O)N(Cc3ccc(F)cc3)c3ccc([N+](=O)[O-])cc32)N1c1ccc(F)c(Cl)c1.

What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-5'-nitro-1-oxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?

The InChIKey is IKMPHIXOWDNMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF2N3O5S/c24-18-10-15(5-7-19(18)26)28-21(30)12-35(34)23(28)17-9-16(29(32)33)6-8-20(17)27(22(23)31)11-13-1-3-14(25)4-2-13/h1-10H,11-12H2.

What are the key properties of 3-(3-chloro-4-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-5'-nitro-1-oxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?

3-(3-chloro-4-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-5'-nitro-1-oxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione has a molecular weight of 517.90 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-5'-nitro-1-oxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione is sourced from PubChem (CID 54590024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).