3-(3-chloro-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

C22H20ClFN2O2S — CID 4891842

IUPAC3-(3-chloro-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
SMILESCC1CC(C)(C)N2C(=O)C3(SCC(=O)N3c3ccc(F)c(Cl)c3)c3cccc1c32
InChIInChI=1S/C22H20ClFN2O2S/c1-12-10-21(2,3)26-19-14(12)5-4-6-15(19)22(20(26)28)25(18(27)11-29-22)13-7-8-17(24)16(23)9-13/h4-9,12H,10-11H2,1-3H3
InChIKeyWWZDCQOBOZKNIP-UHFFFAOYSA-N
MW430.93 g/mol
LogP5.04
Rot. Bonds1

About 3-(3-chloro-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

3-(3-chloro-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 4891842) has the molecular formula C22H20ClFN2O2S and a molecular weight of 430.93 g/mol. Its IUPAC name is 3-(3-chloro-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 Name3-(3-chloro-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 CID4891842
Molecular FormulaC22H20ClFN2O2S
Molecular Weight430.93 g/mol
Exact Mass430.09
IUPAC Name3-(3-chloro-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
SMILESCC1CC(C)(C)N2C(=O)C3(SCC(=O)N3c3ccc(F)c(Cl)c3)c3cccc1c32
InChIInChI=1S/C22H20ClFN2O2S/c1-12-10-21(2,3)26-19-14(12)5-4-6-15(19)22(20(26)28)25(18(27)11-29-22)13-7-8-17(24)16(23)9-13/h4-9,12H,10-11H2,1-3H3
InChIKeyWWZDCQOBOZKNIP-UHFFFAOYSA-N
XLogP5.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.93
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(3-chloro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-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 3-(3-chloro-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 4891842) is 3-(3-chloro-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 3-(3-chloro-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 3-(3-chloro-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 CC1CC(C)(C)N2C(=O)C3(SCC(=O)N3c3ccc(F)c(Cl)c3)c3cccc1c32.
What is the InChIKey of 3-(3-chloro-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 WWZDCQOBOZKNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O2S/c1-12-10-21(2,3)26-19-14(12)5-4-6-15(19)22(20(26)28)25(18(27)11-29-22)13-7-8-17(24)16(23)9-13/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 3-(3-chloro-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?
3-(3-chloro-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 430.93 g/mol, XLogP of 5.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-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 4891842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).