(10Z)-10-[(4-hexoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C28H28N2O2S — CID 92948926

About (10Z)-10-[(4-hexoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

(10Z)-10-[(4-hexoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 92948926) has the molecular formula C28H28N2O2S and a molecular weight of 456.61 g/mol. Its IUPAC name is (10Z)-10-[(4-hexoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

• Compound Name: (10Z)-10-[(4-hexoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
• PubChem CID: 92948926
• Molecular Formula: C28H28N2O2S
• Molecular Weight: 456.61 g/mol
• Exact Mass: 456.19
• IUPAC Name: (10Z)-10-[(4-hexoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
• SMILES: CCCCCCOc1ccc(/C=C2/CCn3c2nc2scc(-c4ccccc4)c2c3=O)cc1
• InChI: InChI=1S/C28H28N2O2S/c1-2-3-4-8-17-32-23-13-11-20(12-14-23)18-22-15-16-30-26(22)29-27-25(28(30)31)24(19-33-27)21-9-6-5-7-10-21/h5-7,9-14,18-19H,2-4,8,15-17H2,1H3/b22-18-
• InChIKey: MFIXEMOAWFPLHI-PYCFMQQDSA-N
• XLogP: 7.03
• TPSA: 44.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.61
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10Z)-10-[(4-hexoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

The IUPAC name of (10Z)-10-[(4-hexoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 92948926) is (10Z)-10-[(4-hexoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

What is the SMILES notation for (10Z)-10-[(4-hexoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

The canonical SMILES for (10Z)-10-[(4-hexoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is CCCCCCOc1ccc(/C=C2/CCn3c2nc2scc(-c4ccccc4)c2c3=O)cc1.

What is the InChIKey of (10Z)-10-[(4-hexoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

The InChIKey is MFIXEMOAWFPLHI-PYCFMQQDSA-N. The full InChI is InChI=1S/C28H28N2O2S/c1-2-3-4-8-17-32-23-13-11-20(12-14-23)18-22-15-16-30-26(22)29-27-25(28(30)31)24(19-33-27)21-9-6-5-7-10-21/h5-7,9-14,18-19H,2-4,8,15-17H2,1H3/b22-18-.

What are the key properties of (10Z)-10-[(4-hexoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

(10Z)-10-[(4-hexoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 456.61 g/mol, XLogP of 7.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (10Z)-10-[(4-hexoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 92948926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).