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

C23H14Cl2FN3O5S — CID 54590643

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

3-(3-chloro-4-fluorophenyl)-1'-[(4-chlorophenyl)methyl]-5'-nitro-1-oxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione (PubChem CID 54590643) has the molecular formula C23H14Cl2FN3O5S and a molecular weight of 534.35 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1'-[(4-chlorophenyl)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-chlorophenyl)methyl]-5'-nitro-1-oxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
• PubChem CID: 54590643
• Molecular Formula: C23H14Cl2FN3O5S
• Molecular Weight: 534.35 g/mol
• Exact Mass: 533.00
• IUPAC Name: 3-(3-chloro-4-fluorophenyl)-1'-[(4-chlorophenyl)methyl]-5'-nitro-1-oxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
• SMILES: O=C1CS(=O)C2(C(=O)N(Cc3ccc(Cl)cc3)c3ccc([N+](=O)[O-])cc32)N1c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C23H14Cl2FN3O5S/c24-14-3-1-13(2-4-14)11-27-20-8-6-16(29(32)33)9-17(20)23(22(27)31)28(21(30)12-35(23)34)15-5-7-19(26)18(25)10-15/h1-10H,11-12H2
• InChIKey: XDZPQMSKNUAQFO-UHFFFAOYSA-N
• XLogP: 4.54
• 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	534.35
LogP ≤ 5	4.54
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-chlorophenyl)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-chlorophenyl)methyl]-5'-nitro-1-oxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione (CID 54590643) is 3-(3-chloro-4-fluorophenyl)-1'-[(4-chlorophenyl)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-chlorophenyl)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-chlorophenyl)methyl]-5'-nitro-1-oxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione is O=C1CS(=O)C2(C(=O)N(Cc3ccc(Cl)cc3)c3ccc([N+](=O)[O-])cc32)N1c1ccc(F)c(Cl)c1.

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

The InChIKey is XDZPQMSKNUAQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2FN3O5S/c24-14-3-1-13(2-4-14)11-27-20-8-6-16(29(32)33)9-17(20)23(22(27)31)28(21(30)12-35(23)34)15-5-7-19(26)18(25)10-15/h1-10H,11-12H2.

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

3-(3-chloro-4-fluorophenyl)-1'-[(4-chlorophenyl)methyl]-5'-nitro-1-oxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione has a molecular weight of 534.35 g/mol, XLogP of 4.54, 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-chlorophenyl)methyl]-5'-nitro-1-oxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione is sourced from PubChem (CID 54590643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).