(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

C18H16N2O2S2 — CID 1267185

About (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

(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 (PubChem CID 1267185) has the molecular formula C18H16N2O2S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 1267185
• Molecular Formula: C18H16N2O2S2
• Molecular Weight: 356.47 g/mol
• Exact Mass: 356.07
• IUPAC Name: (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
• SMILES: CC1=CC(C)(C)N2C(=O)/C(=C3/SC(=S)NC3=O)c3cc(C)cc1c32
• InChI: InChI=1S/C18H16N2O2S2/c1-8-5-10-9(2)7-18(3,4)20-13(10)11(6-8)12(16(20)22)14-15(21)19-17(23)24-14/h5-7H,1-4H3,(H,19,21,23)/b14-12+
• InChIKey: HRVLWOIRZNOVTR-WYMLVPIESA-N
• XLogP: 3.40
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.47
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC1=CC(C)(C)N2C(=O)/C(=C3/SC(=S)NC3=O)c3cc(C)cc1c32.

What is the InChIKey of (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?

The InChIKey is HRVLWOIRZNOVTR-WYMLVPIESA-N. The full InChI is InChI=1S/C18H16N2O2S2/c1-8-5-10-9(2)7-18(3,4)20-13(10)11(6-8)12(16(20)22)14-15(21)19-17(23)24-14/h5-7H,1-4H3,(H,19,21,23)/b14-12+.

What are the key properties of (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?

(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 has a molecular weight of 356.47 g/mol, XLogP of 3.40, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 1267185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).