9'-(4-chlorophenyl)-3-(4-fluorophenyl)-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione

C28H24ClFN2O2S — CID 16566941

About 9'-(4-chlorophenyl)-3-(4-fluorophenyl)-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione

9'-(4-chlorophenyl)-3-(4-fluorophenyl)-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione (PubChem CID 16566941) has the molecular formula C28H24ClFN2O2S and a molecular weight of 507.03 g/mol. Its IUPAC name is 9'-(4-chlorophenyl)-3-(4-fluorophenyl)-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione.

Molecular Properties

• Compound Name: 9'-(4-chlorophenyl)-3-(4-fluorophenyl)-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione
• PubChem CID: 16566941
• Molecular Formula: C28H24ClFN2O2S
• Molecular Weight: 507.03 g/mol
• Exact Mass: 506.12
• IUPAC Name: 9'-(4-chlorophenyl)-3-(4-fluorophenyl)-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione
• SMILES: CC1(c2ccc(Cl)cc2)CC(C)(C)N2C(=O)C3(SCC(=O)N3c3ccc(F)cc3)c3cccc1c32
• InChI: InChI=1S/C28H24ClFN2O2S/c1-26(2)16-27(3,17-7-9-18(29)10-8-17)21-5-4-6-22-24(21)32(26)25(34)28(22)31(23(33)15-35-28)20-13-11-19(30)12-14-20/h4-14H,15-16H2,1-3H3
• InChIKey: GDFYFDGDDAAIMY-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.03
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9'-(4-chlorophenyl)-3-(4-fluorophenyl)-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione?

The IUPAC name of 9'-(4-chlorophenyl)-3-(4-fluorophenyl)-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione (CID 16566941) is 9'-(4-chlorophenyl)-3-(4-fluorophenyl)-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione.

What is the SMILES notation for 9'-(4-chlorophenyl)-3-(4-fluorophenyl)-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione?

The canonical SMILES for 9'-(4-chlorophenyl)-3-(4-fluorophenyl)-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione is CC1(c2ccc(Cl)cc2)CC(C)(C)N2C(=O)C3(SCC(=O)N3c3ccc(F)cc3)c3cccc1c32.

What is the InChIKey of 9'-(4-chlorophenyl)-3-(4-fluorophenyl)-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione?

The InChIKey is GDFYFDGDDAAIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN2O2S/c1-26(2)16-27(3,17-7-9-18(29)10-8-17)21-5-4-6-22-24(21)32(26)25(34)28(22)31(23(33)15-35-28)20-13-11-19(30)12-14-20/h4-14H,15-16H2,1-3H3.

What are the key properties of 9'-(4-chlorophenyl)-3-(4-fluorophenyl)-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione?

9'-(4-chlorophenyl)-3-(4-fluorophenyl)-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione has a molecular weight of 507.03 g/mol, XLogP of 6.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9'-(4-chlorophenyl)-3-(4-fluorophenyl)-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione is sourced from PubChem (CID 16566941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).