5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C19H20N2O2S2 — CID 171340520

IUPAC5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1cc2c3c(c1)C(C)CC(C)(C)N3C(=O)C2=C1SC(=S)NC1=O
InChIInChI=1S/C19H20N2O2S2/c1-5-10-6-11-9(2)8-19(3,4)21-14(11)12(7-10)13(17(21)23)15-16(22)20-18(24)25-15/h6-7,9H,5,8H2,1-4H3,(H,20,22,24)
InChIKeyDHDWVPFEFRPNRE-UHFFFAOYSA-N
MW372.52 g/mol
LogP3.74
Rot. Bonds1

About 5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 171340520) has the molecular formula C19H20N2O2S2 and a molecular weight of 372.52 g/mol. Its IUPAC name is 5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID171340520
Molecular FormulaC19H20N2O2S2
Molecular Weight372.52 g/mol
Exact Mass372.10
IUPAC Name5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1cc2c3c(c1)C(C)CC(C)(C)N3C(=O)C2=C1SC(=S)NC1=O
InChIInChI=1S/C19H20N2O2S2/c1-5-10-6-11-9(2)8-19(3,4)21-14(11)12(7-10)13(17(21)23)15-16(22)20-18(24)25-15/h6-7,9H,5,8H2,1-4H3,(H,20,22,24)
InChIKeyDHDWVPFEFRPNRE-UHFFFAOYSA-N
XLogP3.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 53.74
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

(5Z)-5-(6-methoxy-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 162787372
(9S)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione
CID 6578030
(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-(9,11,11-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
(9R)-3-(3,4-dichlorophenyl)imino-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 7342006
(9S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 7342009
(5E)-2-sulfanylidene-5-(6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene)-1,3-thiazolidin-4-one
CID 1267185
6-bromo-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione
CID 162787502
(5Z)-5-[6-fluoro-11,11-dimethyl-2-oxo-9-[(4-phenylpiperazin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 134717268
[9,11,11-trimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl] 2-methoxybenzoate
CID 1394548
3-(4-ethoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 4899152
(5Z)-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50859755

Frequently Asked Questions

What is the IUPAC name of 5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 171340520) is 5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1cc2c3c(c1)C(C)CC(C)(C)N3C(=O)C2=C1SC(=S)NC1=O.
What is the InChIKey of 5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DHDWVPFEFRPNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S2/c1-5-10-6-11-9(2)8-19(3,4)21-14(11)12(7-10)13(17(21)23)15-16(22)20-18(24)25-15/h6-7,9H,5,8H2,1-4H3,(H,20,22,24).
What are the key properties of 5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 372.52 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 171340520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).