3-(4-chloro-3-fluorophenyl)-6'-ethoxy-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

C24H24ClFN2O3S — CID 5305862

About 3-(4-chloro-3-fluorophenyl)-6'-ethoxy-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

3-(4-chloro-3-fluorophenyl)-6'-ethoxy-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 5305862) has the molecular formula C24H24ClFN2O3S and a molecular weight of 474.99 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-6'-ethoxy-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: 3-(4-chloro-3-fluorophenyl)-6'-ethoxy-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: 5305862
• Molecular Formula: C24H24ClFN2O3S
• Molecular Weight: 474.99 g/mol
• Exact Mass: 474.12
• IUPAC Name: 3-(4-chloro-3-fluorophenyl)-6'-ethoxy-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: CCOc1cc2c3c(c1)C1(SCC(=O)N1c1ccc(Cl)c(F)c1)C(=O)N3C(C)(C)CC2C
• InChI: InChI=1S/C24H24ClFN2O3S/c1-5-31-15-9-16-13(2)11-23(3,4)28-21(16)17(10-15)24(22(28)30)27(20(29)12-32-24)14-6-7-18(25)19(26)8-14/h6-10,13H,5,11-12H2,1-4H3
• InChIKey: DRQDMXBXMIYYEV-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.99
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-6'-ethoxy-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 3-(4-chloro-3-fluorophenyl)-6'-ethoxy-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 5305862) is 3-(4-chloro-3-fluorophenyl)-6'-ethoxy-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 3-(4-chloro-3-fluorophenyl)-6'-ethoxy-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 3-(4-chloro-3-fluorophenyl)-6'-ethoxy-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 CCOc1cc2c3c(c1)C1(SCC(=O)N1c1ccc(Cl)c(F)c1)C(=O)N3C(C)(C)CC2C.

What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-6'-ethoxy-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 DRQDMXBXMIYYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN2O3S/c1-5-31-15-9-16-13(2)11-23(3,4)28-21(16)17(10-15)24(22(28)30)27(20(29)12-32-24)14-6-7-18(25)19(26)8-14/h6-10,13H,5,11-12H2,1-4H3.

What are the key properties of 3-(4-chloro-3-fluorophenyl)-6'-ethoxy-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?

3-(4-chloro-3-fluorophenyl)-6'-ethoxy-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 474.99 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-3-fluorophenyl)-6'-ethoxy-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 5305862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).