2-imino-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

C23H21N3O2S — CID 171320368

IUPAC2-imino-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
SMILES[H]/N=C1\NC(=O)C(=C2C(=O)N3c4c2cccc4C(C)(c2ccccc2)CC3(C)C)S1
InChIInChI=1S/C23H21N3O2S/c1-22(2)12-23(3,13-8-5-4-6-9-13)15-11-7-10-14-16(20(28)26(22)17(14)15)18-19(27)25-21(24)29-18/h4-11H,12H2,1-3H3,(H2,24,25,27)
InChIKeyYJMSZSNBXYUOLE-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.03
Rot. Bonds1

About 2-imino-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

2-imino-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 (PubChem CID 171320368) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-imino-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.

Molecular Properties

Compound Name2-imino-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
PubChem CID171320368
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name2-imino-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
SMILES[H]/N=C1\NC(=O)C(=C2C(=O)N3c4c2cccc4C(C)(c2ccccc2)CC3(C)C)S1
InChIInChI=1S/C23H21N3O2S/c1-22(2)12-23(3,13-8-5-4-6-9-13)15-11-7-10-14-16(20(28)26(22)17(14)15)18-19(27)25-21(24)29-18/h4-11H,12H2,1-3H3,(H2,24,25,27)
InChIKeyYJMSZSNBXYUOLE-UHFFFAOYSA-N
XLogP4.03
TPSA73.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-(6-ethyl-9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 171038487
(5Z)-5-[9-(4-chlorophenyl)-6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-1,3-thiazolidine-2,4-dione
CID 162787373
(9R)-3-(4-hydroxyphenyl)imino-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
CID 1493763
ethyl (2E)-2-cyano-2-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)acetate
CID 19630954
(5Z)-5-(9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-1,3-thiazolidine-2,4-dione
CID 11947613
(5Z)-3-benzyl-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-1,3-thiazolidine-2,4-dione
CID 162787263
(3E)-9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
CID 162787318
(3E)-9-(4-chlorophenyl)-3-[2-(7-hydroxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
CID 171689330
dimethyl 5-[(2R,9'R)-9',11',11'-trimethyl-2',4-dioxo-9'-phenylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-3-yl]benzene-1,3-dicarboxylate
CID 124526213
4-(4-chlorophenyl)-1,2,2,4-tetramethyl-3H-quinoline
CID 162787257
2-[[5-(4-ethylphenyl)-3,3,5-trimethyl-1-oxo-4H-2-benzazepin-2-yl]methyl]isoindole-1,3-dione
CID 23960204
1-[2-oxo-2-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 1224796

Frequently Asked Questions

What is the IUPAC name of 2-imino-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?
The IUPAC name of 2-imino-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 171320368) is 2-imino-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.
What is the SMILES notation for 2-imino-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?
The canonical SMILES for 2-imino-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 is [H]/N=C1\NC(=O)C(=C2C(=O)N3c4c2cccc4C(C)(c2ccccc2)CC3(C)C)S1.
What is the InChIKey of 2-imino-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?
The InChIKey is YJMSZSNBXYUOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-22(2)12-23(3,13-8-5-4-6-9-13)15-11-7-10-14-16(20(28)26(22)17(14)15)18-19(27)25-21(24)29-18/h4-11H,12H2,1-3H3,(H2,24,25,27).
What are the key properties of 2-imino-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?
2-imino-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 has a molecular weight of 403.51 g/mol, XLogP of 4.03, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-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 is sourced from PubChem (CID 171320368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).