3-(3,5-dimethylphenyl)-6'-ethoxy-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene]-2',4-dione

C26H28N2O3S — CID 16566963

IUPAC3-(3,5-dimethylphenyl)-6'-ethoxy-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene]-2',4-dione
SMILESCCOc1cc2c3c(c1)C1(SCC(=O)N1c1cc(C)cc(C)c1)C(=O)N3C(C)(C)C=C2C
InChIInChI=1S/C26H28N2O3S/c1-7-31-19-11-20-17(4)13-25(5,6)28-23(20)21(12-19)26(24(28)30)27(22(29)14-32-26)18-9-15(2)8-16(3)10-18/h8-13H,7,14H2,1-6H3
InChIKeyVKVQOWBDFKULEO-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.18
Rot. Bonds3

About 3-(3,5-dimethylphenyl)-6'-ethoxy-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene]-2',4-dione

3-(3,5-dimethylphenyl)-6'-ethoxy-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene]-2',4-dione (PubChem CID 16566963) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-6'-ethoxy-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene]-2',4-dione.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-6'-ethoxy-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene]-2',4-dione
PubChem CID16566963
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name3-(3,5-dimethylphenyl)-6'-ethoxy-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene]-2',4-dione
SMILESCCOc1cc2c3c(c1)C1(SCC(=O)N1c1cc(C)cc(C)c1)C(=O)N3C(C)(C)C=C2C
InChIInChI=1S/C26H28N2O3S/c1-7-31-19-11-20-17(4)13-25(5,6)28-23(20)21(12-19)26(24(28)30)27(22(29)14-32-26)18-9-15(2)8-16(3)10-18/h8-13H,7,14H2,1-6H3
InChIKeyVKVQOWBDFKULEO-UHFFFAOYSA-N
XLogP5.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(3,5-dimethylphenyl)-6'-ethoxy-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene]-2',4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-6'-ethoxy-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene]-2',4-dione?
The IUPAC name of 3-(3,5-dimethylphenyl)-6'-ethoxy-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene]-2',4-dione (CID 16566963) is 3-(3,5-dimethylphenyl)-6'-ethoxy-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene]-2',4-dione.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-6'-ethoxy-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene]-2',4-dione?
The canonical SMILES for 3-(3,5-dimethylphenyl)-6'-ethoxy-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene]-2',4-dione is CCOc1cc2c3c(c1)C1(SCC(=O)N1c1cc(C)cc(C)c1)C(=O)N3C(C)(C)C=C2C.
What is the InChIKey of 3-(3,5-dimethylphenyl)-6'-ethoxy-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene]-2',4-dione?
The InChIKey is VKVQOWBDFKULEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-7-31-19-11-20-17(4)13-25(5,6)28-23(20)21(12-19)26(24(28)30)27(22(29)14-32-26)18-9-15(2)8-16(3)10-18/h8-13H,7,14H2,1-6H3.
What are the key properties of 3-(3,5-dimethylphenyl)-6'-ethoxy-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene]-2',4-dione?
3-(3,5-dimethylphenyl)-6'-ethoxy-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene]-2',4-dione has a molecular weight of 448.59 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-6'-ethoxy-9',11',11'-trimethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene]-2',4-dione is sourced from PubChem (CID 16566963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).