(5Z)-5-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-1,3-thiazolidine-2,4-dione

C23H20N2O3S — CID 5293786

IUPAC(5Z)-5-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-1,3-thiazolidine-2,4-dione
SMILESCC1(c2ccccc2)CC(C)(C)N2C(=O)/C(=C3\SC(=O)NC3=O)c3cccc1c32
InChIInChI=1S/C23H20N2O3S/c1-22(2)12-23(3,13-8-5-4-6-9-13)15-11-7-10-14-16(20(27)25(22)17(14)15)18-19(26)24-21(28)29-18/h4-11H,12H2,1-3H3,(H,24,26,28)/b18-16-
InChIKeyXPDOZIMLSNOJSI-VLGSPTGOSA-N
MW404.49 g/mol
LogP4.22
Rot. Bonds1

About (5Z)-5-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-1,3-thiazolidine-2,4-dione

(5Z)-5-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-1,3-thiazolidine-2,4-dione (PubChem CID 5293786) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is (5Z)-5-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-1,3-thiazolidine-2,4-dione
PubChem CID5293786
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name(5Z)-5-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-1,3-thiazolidine-2,4-dione
SMILESCC1(c2ccccc2)CC(C)(C)N2C(=O)/C(=C3\SC(=O)NC3=O)c3cccc1c32
InChIInChI=1S/C23H20N2O3S/c1-22(2)12-23(3,13-8-5-4-6-9-13)15-11-7-10-14-16(20(27)25(22)17(14)15)18-19(26)24-21(28)29-18/h4-11H,12H2,1-3H3,(H,24,26,28)/b18-16-
InChIKeyXPDOZIMLSNOJSI-VLGSPTGOSA-N
XLogP4.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4,4,6-Trimethyl-6-phenyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-2(1H)-one
CID 623982
(5Z)-5-(8-ethyl-4,4,6-trimethyl-2-oxo-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene)-1,3-thiazolidine-2,4-dione
CID 16442194
(1Z)-4,4,6-trimethyl-1-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-6-phenyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-2(1H)-one
CID 5293996
(5Z)-5-(4,4,6-trimethyl-2-oxo-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene)-1,3-thiazolidine-2,4-dione
CID 11947613
(5E)-5-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-1,3-thiazolidine-2,4-dione
CID 5936458
(5Z)-5-[[3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75593388
(5Z)-5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene)-2-imino-1,3-thiazolidin-4-one
CID 146674633
(1Z)-6-(4-chlorophenyl)-8-fluoro-4,4,6-trimethyl-1-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-2(1H)-one
CID 162787223
(1Z)-8-fluoro-4,4,6-trimethyl-1-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-6-phenyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-2(1H)-one
CID 162787225
(1'Z)-8'-fluoro-6'-methyl-1'-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-5',6'-dihydrospiro[cycloheptane-1,4'-pyrrolo[3,2,1-ij]quinolin]-2'(1'H)-one
CID 162787406
2-Sulfanylidene-5-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-1,3-thiazolidin-4-one
CID 3751111
4,4,6,8-tetramethyl-1-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-4H-pyrrolo[3,2,1-ij]quinolin-2(1H)-one
CID 1267186

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-1,3-thiazolidine-2,4-dione (CID 5293786) is (5Z)-5-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-1,3-thiazolidine-2,4-dione is CC1(c2ccccc2)CC(C)(C)N2C(=O)/C(=C3\SC(=O)NC3=O)c3cccc1c32.
What is the InChIKey of (5Z)-5-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-1,3-thiazolidine-2,4-dione?
The InChIKey is XPDOZIMLSNOJSI-VLGSPTGOSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-22(2)12-23(3,13-8-5-4-6-9-13)15-11-7-10-14-16(20(27)25(22)17(14)15)18-19(26)24-21(28)29-18/h4-11H,12H2,1-3H3,(H,24,26,28)/b18-16-.
What are the key properties of (5Z)-5-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-1,3-thiazolidine-2,4-dione?
(5Z)-5-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-1,3-thiazolidine-2,4-dione has a molecular weight of 404.49 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 5293786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).