(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

C25H24N2O2S2 — CID 171038487

IUPAC(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
SMILESCCc1cc2c3c(c1)C(C)(c1ccccc1)CC(C)(C)N3C(=O)/C2=C1/SC(=S)NC1=O
InChIInChI=1S/C25H24N2O2S2/c1-5-14-11-16-18(20-21(28)26-23(30)31-20)22(29)27-19(16)17(12-14)25(4,13-24(27,2)3)15-9-7-6-8-10-15/h6-12H,5,13H2,1-4H3,(H,26,28,30)/b20-18+
InChIKeyHZVSEMGGCPRGPO-CZIZESTLSA-N
MW448.61 g/mol
LogP4.94
Rot. Bonds2

About (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

(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 (PubChem CID 171038487) has the molecular formula C25H24N2O2S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171038487
Molecular FormulaC25H24N2O2S2
Molecular Weight448.61 g/mol
Exact Mass448.13
IUPAC Name(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
SMILESCCc1cc2c3c(c1)C(C)(c1ccccc1)CC(C)(C)N3C(=O)/C2=C1/SC(=S)NC1=O
InChIInChI=1S/C25H24N2O2S2/c1-5-14-11-16-18(20-21(28)26-23(30)31-20)22(29)27-19(16)17(12-14)25(4,13-24(27,2)3)15-9-7-6-8-10-15/h6-12H,5,13H2,1-4H3,(H,26,28,30)/b20-18+
InChIKeyHZVSEMGGCPRGPO-CZIZESTLSA-N
XLogP4.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.94
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cc2c3c(c1)C(C)(c1ccccc1)CC(C)(C)N3C(=O)/C2=C1/SC(=S)NC1=O.
What is the InChIKey of (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?
The InChIKey is HZVSEMGGCPRGPO-CZIZESTLSA-N. The full InChI is InChI=1S/C25H24N2O2S2/c1-5-14-11-16-18(20-21(28)26-23(30)31-20)22(29)27-19(16)17(12-14)25(4,13-24(27,2)3)15-9-7-6-8-10-15/h6-12H,5,13H2,1-4H3,(H,26,28,30)/b20-18+.
What are the key properties of (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?
(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 has a molecular weight of 448.61 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171038487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).