(5Z)-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]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H18ClFN2O2S2 — CID 162787223

About (5Z)-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]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-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]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 162787223) has the molecular formula C23H18ClFN2O2S2 and a molecular weight of 472.99 g/mol. Its IUPAC name is (5Z)-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]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-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]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 162787223
• Molecular Formula: C23H18ClFN2O2S2
• Molecular Weight: 472.99 g/mol
• Exact Mass: 472.05
• IUPAC Name: (5Z)-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]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC1(c2ccc(Cl)cc2)CC(C)(C)N2C(=O)/C(=C3\SC(=S)NC3=O)c3cc(F)cc1c32
• InChI: InChI=1S/C23H18ClFN2O2S2/c1-22(2)10-23(3,11-4-6-12(24)7-5-11)15-9-13(25)8-14-16(20(29)27(22)17(14)15)18-19(28)26-21(30)31-18/h4-9H,10H2,1-3H3,(H,26,28,30)/b18-16-
• InChIKey: STNSOSPNCMIJHT-VLGSPTGOSA-N
• XLogP: 5.17
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.99
LogP ≤ 5	5.17
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 (5Z)-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]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-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]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 162787223) is (5Z)-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]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-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]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-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]-2-sulfanylidene-1,3-thiazolidin-4-one is CC1(c2ccc(Cl)cc2)CC(C)(C)N2C(=O)/C(=C3\SC(=S)NC3=O)c3cc(F)cc1c32.

What is the InChIKey of (5Z)-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]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is STNSOSPNCMIJHT-VLGSPTGOSA-N. The full InChI is InChI=1S/C23H18ClFN2O2S2/c1-22(2)10-23(3,11-4-6-12(24)7-5-11)15-9-13(25)8-14-16(20(29)27(22)17(14)15)18-19(28)26-21(30)31-18/h4-9H,10H2,1-3H3,(H,26,28,30)/b18-16-.

What are the key properties of (5Z)-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]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-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]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 472.99 g/mol, XLogP of 5.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-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]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 162787223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).