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

C22H15FN2OS — CID 18290548

IUPAC(10E)-10-[(2-fluorophenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESO=c1c2c(-c3ccccc3)csc2nc2n1CC/C2=C\c1ccccc1F
InChIInChI=1S/C22H15FN2OS/c23-18-9-5-4-8-15(18)12-16-10-11-25-20(16)24-21-19(22(25)26)17(13-27-21)14-6-2-1-3-7-14/h1-9,12-13H,10-11H2/b16-12+
InChIKeyUFYKATJUIBTVMB-FOWTUZBSSA-N
MW374.44 g/mol
LogP5.21
Rot. Bonds2

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

(10E)-10-[(2-fluorophenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 18290548) has the molecular formula C22H15FN2OS and a molecular weight of 374.44 g/mol. Its IUPAC name is (10E)-10-[(2-fluorophenyl)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(10E)-10-[(2-fluorophenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID18290548
Molecular FormulaC22H15FN2OS
Molecular Weight374.44 g/mol
Exact Mass374.09
IUPAC Name(10E)-10-[(2-fluorophenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESO=c1c2c(-c3ccccc3)csc2nc2n1CC/C2=C\c1ccccc1F
InChIInChI=1S/C22H15FN2OS/c23-18-9-5-4-8-15(18)12-16-10-11-25-20(16)24-21-19(22(25)26)17(13-27-21)14-6-2-1-3-7-14/h1-9,12-13H,10-11H2/b16-12+
InChIKeyUFYKATJUIBTVMB-FOWTUZBSSA-N
XLogP5.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (10E)-10-[(2-fluorophenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10E)-10-[(2-fluorophenyl)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 (10E)-10-[(2-fluorophenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 18290548) is (10E)-10-[(2-fluorophenyl)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 (10E)-10-[(2-fluorophenyl)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 (10E)-10-[(2-fluorophenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is O=c1c2c(-c3ccccc3)csc2nc2n1CC/C2=C\c1ccccc1F.
What is the InChIKey of (10E)-10-[(2-fluorophenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is UFYKATJUIBTVMB-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H15FN2OS/c23-18-9-5-4-8-15(18)12-16-10-11-25-20(16)24-21-19(22(25)26)17(13-27-21)14-6-2-1-3-7-14/h1-9,12-13H,10-11H2/b16-12+.
What are the key properties of (10E)-10-[(2-fluorophenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
(10E)-10-[(2-fluorophenyl)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 374.44 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-10-[(2-fluorophenyl)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 18290548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).