(10Z)-10-[(3,4-difluorophenyl)methylidene]-5-methyl-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C23H16F2N2OS — CID 8814729

About (10Z)-10-[(3,4-difluorophenyl)methylidene]-5-methyl-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

(10Z)-10-[(3,4-difluorophenyl)methylidene]-5-methyl-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 8814729) has the molecular formula C23H16F2N2OS and a molecular weight of 406.46 g/mol. Its IUPAC name is (10Z)-10-[(3,4-difluorophenyl)methylidene]-5-methyl-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-[(3,4-difluorophenyl)methylidene]-5-methyl-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
• PubChem CID: 8814729
• Molecular Formula: C23H16F2N2OS
• Molecular Weight: 406.46 g/mol
• Exact Mass: 406.10
• IUPAC Name: (10Z)-10-[(3,4-difluorophenyl)methylidene]-5-methyl-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
• SMILES: Cc1sc2nc3n(c(=O)c2c1-c1ccccc1)CC/C3=C/c1ccc(F)c(F)c1
• InChI: InChI=1S/C23H16F2N2OS/c1-13-19(15-5-3-2-4-6-15)20-22(29-13)26-21-16(9-10-27(21)23(20)28)11-14-7-8-17(24)18(25)12-14/h2-8,11-12H,9-10H2,1H3/b16-11-
• InChIKey: XAVPVJYEDNOPTC-WJDWOHSUSA-N
• XLogP: 5.66
• TPSA: 34.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.46
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (10Z)-10-[(3,4-difluorophenyl)methylidene]-5-methyl-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-[(3,4-difluorophenyl)methylidene]-5-methyl-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 8814729) is (10Z)-10-[(3,4-difluorophenyl)methylidene]-5-methyl-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-[(3,4-difluorophenyl)methylidene]-5-methyl-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-[(3,4-difluorophenyl)methylidene]-5-methyl-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is Cc1sc2nc3n(c(=O)c2c1-c1ccccc1)CC/C3=C/c1ccc(F)c(F)c1.

What is the InChIKey of (10Z)-10-[(3,4-difluorophenyl)methylidene]-5-methyl-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

The InChIKey is XAVPVJYEDNOPTC-WJDWOHSUSA-N. The full InChI is InChI=1S/C23H16F2N2OS/c1-13-19(15-5-3-2-4-6-15)20-22(29-13)26-21-16(9-10-27(21)23(20)28)11-14-7-8-17(24)18(25)12-14/h2-8,11-12H,9-10H2,1H3/b16-11-.

What are the key properties of (10Z)-10-[(3,4-difluorophenyl)methylidene]-5-methyl-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

(10Z)-10-[(3,4-difluorophenyl)methylidene]-5-methyl-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 406.46 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (10Z)-10-[(3,4-difluorophenyl)methylidene]-5-methyl-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 8814729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).