(5Z)-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

C23H20N2O2S2 — CID 5293996

IUPAC(5Z)-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
SMILESCC1(c2ccccc2)CC(C)(C)N2C(=O)/C(=C3\SC(=S)NC3=O)c3cccc1c32
InChIInChI=1S/C23H20N2O2S2/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-
InChIKeyGGUKORRAAAWTGU-VLGSPTGOSA-N
MW420.56 g/mol
LogP4.38
Rot. Bonds1

About (5Z)-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

(5Z)-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 (PubChem CID 5293996) has the molecular formula C23H20N2O2S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is (5Z)-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.

Molecular Properties

Compound Name(5Z)-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
PubChem CID5293996
Molecular FormulaC23H20N2O2S2
Molecular Weight420.56 g/mol
Exact Mass420.10
IUPAC Name(5Z)-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
SMILESCC1(c2ccccc2)CC(C)(C)N2C(=O)/C(=C3\SC(=S)NC3=O)c3cccc1c32
InChIInChI=1S/C23H20N2O2S2/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-
InChIKeyGGUKORRAAAWTGU-VLGSPTGOSA-N
XLogP4.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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
(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
(5Z)-5-(4,4,6-trimethyl-2-oxo-6-phenyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene)-1,3-thiazolidine-2,4-dione
CID 5293786
(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
N-(2,6-Dimethylphenyl)-2-[(3Z)-2-oxo-3-(4-oxo-3-propyl-2-thioxo-1,3-thiazolidin-5-ylidene)-2,3-dihydro-1H-indol-1-YL]acetamide
CID 2139166
N-(2,6-Dimethylphenyl)-2-((3Z)-3-(3-ethyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1H-indol-1-YL)acetamide
CID 2139196
N-(2,6-Dimethylphenyl)-2-[(3Z)-2-oxo-3-(4-oxo-3-pentyl-2-thioxo-1,3-thiazolidin-5-ylidene)-2,3-dihydro-1H-indol-1-YL]acetamide
CID 5808886
2-[(3Z)-3-(3-Allyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1H-indol-1-YL]-N-(2,6-dimethylphenyl)acetamide
CID 5851600
N-(2,6-Dimethylphenyl)-2-[(3Z)-3-(3-hexyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1H-indol-1-YL]acetamide
CID 5891174
2-[(3Z)-3-(3-Butyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1H-indol-1-YL]-N-(2,6-dimethylphenyl)acetamide
CID 5940938
N-(2,6-Dimethylphenyl)-2-[(3Z)-3-(3-methyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1H-indol-1-YL]acetamide
CID 5942085

Frequently Asked Questions

What is the IUPAC name of (5Z)-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?
The IUPAC name of (5Z)-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 5293996) is (5Z)-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.
What is the SMILES notation for (5Z)-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?
The canonical SMILES for (5Z)-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 is CC1(c2ccccc2)CC(C)(C)N2C(=O)/C(=C3\SC(=S)NC3=O)c3cccc1c32.
What is the InChIKey of (5Z)-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?
The InChIKey is GGUKORRAAAWTGU-VLGSPTGOSA-N. The full InChI is InChI=1S/C23H20N2O2S2/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)-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?
(5Z)-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 has a molecular weight of 420.56 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-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 is sourced from PubChem (CID 5293996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).