4'-(4-Chlorophenyl)-5-fluoro-3''-(2-furylmethyl)-1'-methyl-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione

C25H19ClFN3O3S2 — CID 5296682

About 4'-(4-Chlorophenyl)-5-fluoro-3''-(2-furylmethyl)-1'-methyl-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione

4'-(4-Chlorophenyl)-5-fluoro-3''-(2-furylmethyl)-1'-methyl-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione (PubChem CID 5296682) has the molecular formula C25H19ClFN3O3S2 and a molecular weight of 528.03 g/mol.

Molecular Properties

• Compound Name: 4'-(4-Chlorophenyl)-5-fluoro-3''-(2-furylmethyl)-1'-methyl-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione
• PubChem CID: 5296682
• Molecular Formula: C25H19ClFN3O3S2
• Molecular Weight: 528.03 g/mol
• Exact Mass: 527.05
• IUPAC Name: —
• SMILES: CN1CC(c2ccc(Cl)cc2)C2(SC(=S)N(Cc3ccco3)C2=O)C12C(=O)Nc1ccc(F)cc12
• InChI: InChI=1S/C25H19ClFN3O3S2/c1-29-13-19(14-4-6-15(26)7-5-14)25(22(32)30(23(34)35-25)12-17-3-2-10-33-17)24(29)18-11-16(27)8-9-20(18)28-21(24)31/h2-11,19H,12-13H2,1H3,(H,28,31)
• InChIKey: DTAIXEYKHUWKQM-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.03
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4'-(4-Chlorophenyl)-5-fluoro-3''-(2-furylmethyl)-1'-methyl-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione?

The IUPAC name of 4'-(4-Chlorophenyl)-5-fluoro-3''-(2-furylmethyl)-1'-methyl-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione (CID 5296682) is not available.

What is the SMILES notation for 4'-(4-Chlorophenyl)-5-fluoro-3''-(2-furylmethyl)-1'-methyl-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione?

The canonical SMILES for 4'-(4-Chlorophenyl)-5-fluoro-3''-(2-furylmethyl)-1'-methyl-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione is CN1CC(c2ccc(Cl)cc2)C2(SC(=S)N(Cc3ccco3)C2=O)C12C(=O)Nc1ccc(F)cc12.

What is the InChIKey of 4'-(4-Chlorophenyl)-5-fluoro-3''-(2-furylmethyl)-1'-methyl-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione?

The InChIKey is DTAIXEYKHUWKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN3O3S2/c1-29-13-19(14-4-6-15(26)7-5-14)25(22(32)30(23(34)35-25)12-17-3-2-10-33-17)24(29)18-11-16(27)8-9-20(18)28-21(24)31/h2-11,19H,12-13H2,1H3,(H,28,31).

What are the key properties of 4'-(4-Chlorophenyl)-5-fluoro-3''-(2-furylmethyl)-1'-methyl-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione?

4'-(4-Chlorophenyl)-5-fluoro-3''-(2-furylmethyl)-1'-methyl-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione has a molecular weight of 528.03 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-(4-Chlorophenyl)-5-fluoro-3''-(2-furylmethyl)-1'-methyl-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione is sourced from PubChem (CID 5296682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).