(2S,9'R)-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 42583267

IUPAC(2S,9'R)-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
SMILESCCOc1cc2c3c(c1)[C@]1(SCC(=O)N1c1ccc(Cl)c(F)c1)C(=O)N3C(C)(C)C[C@H]2C
InChIInChI=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/t13-,24+/m1/s1
InChIKeyDRQDMXBXMIYYEV-OZAJXLCCSA-N
MW474.99 g/mol
LogP5.44
Rot. Bonds3

About (2S,9'R)-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

(2S,9'R)-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 42583267) has the molecular formula C24H24ClFN2O3S and a molecular weight of 474.99 g/mol. Its IUPAC name is (2S,9'R)-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(2S,9'R)-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 CID42583267
Molecular FormulaC24H24ClFN2O3S
Molecular Weight474.99 g/mol
Exact Mass474.12
IUPAC Name(2S,9'R)-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
SMILESCCOc1cc2c3c(c1)[C@]1(SCC(=O)N1c1ccc(Cl)c(F)c1)C(=O)N3C(C)(C)C[C@H]2C
InChIInChI=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/t13-,24+/m1/s1
InChIKeyDRQDMXBXMIYYEV-OZAJXLCCSA-N
XLogP5.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,9'R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,9'R)-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 (2S,9'R)-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 42583267) is (2S,9'R)-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 (2S,9'R)-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 (2S,9'R)-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)[C@]1(SCC(=O)N1c1ccc(Cl)c(F)c1)C(=O)N3C(C)(C)C[C@H]2C.
What is the InChIKey of (2S,9'R)-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-OZAJXLCCSA-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/t13-,24+/m1/s1.
What are the key properties of (2S,9'R)-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?
(2S,9'R)-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 (2S,9'R)-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 42583267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).