(11Z)-4-(2,6-dichlorophenyl)-11-[(4-fluorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one

C20H14Cl2FN3O2S — CID 135058712

IUPAC(11Z)-4-(2,6-dichlorophenyl)-11-[(4-fluorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one
SMILESO=C1/C(=C/c2ccc(F)cc2)SC23ON=C(c4c(Cl)cccc4Cl)N2CCCN13
InChIInChI=1S/C20H14Cl2FN3O2S/c21-14-3-1-4-15(22)17(14)18-24-28-20-25(18)9-2-10-26(20)19(27)16(29-20)11-12-5-7-13(23)8-6-12/h1,3-8,11H,2,9-10H2/b16-11-
InChIKeyVWTOCHSIUASWBZ-WJDWOHSUSA-N
MW450.32 g/mol
LogP4.76
Rot. Bonds2

About (11Z)-4-(2,6-dichlorophenyl)-11-[(4-fluorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one

(11Z)-4-(2,6-dichlorophenyl)-11-[(4-fluorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one (PubChem CID 135058712) has the molecular formula C20H14Cl2FN3O2S and a molecular weight of 450.32 g/mol. Its IUPAC name is (11Z)-4-(2,6-dichlorophenyl)-11-[(4-fluorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one.

Molecular Properties

Compound Name(11Z)-4-(2,6-dichlorophenyl)-11-[(4-fluorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one
PubChem CID135058712
Molecular FormulaC20H14Cl2FN3O2S
Molecular Weight450.32 g/mol
Exact Mass449.02
IUPAC Name(11Z)-4-(2,6-dichlorophenyl)-11-[(4-fluorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one
SMILESO=C1/C(=C/c2ccc(F)cc2)SC23ON=C(c4c(Cl)cccc4Cl)N2CCCN13
InChIInChI=1S/C20H14Cl2FN3O2S/c21-14-3-1-4-15(22)17(14)18-24-28-20-25(18)9-2-10-26(20)19(27)16(29-20)11-12-5-7-13(23)8-6-12/h1,3-8,11H,2,9-10H2/b16-11-
InChIKeyVWTOCHSIUASWBZ-WJDWOHSUSA-N
XLogP4.76
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(10Z)-4-(2,6-dichlorophenyl)-10-[(4-fluorophenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one
CID 72697609
(10Z)-10-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one
CID 72697324
(10Z)-4-(2,6-dichlorophenyl)-10-[(4-methylphenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one
CID 72697462
(10Z)-10-benzylidene-4-(2,6-dichlorophenyl)-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one
CID 72697463
(10Z)-4-(2,6-dichlorophenyl)-10-[(2,4-dichlorophenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one
CID 72697464
(10Z)-10-[(2-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one
CID 72697466
(11Z)-11-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one
CID 135058087
(11Z)-4-(2,6-dichlorophenyl)-11-[(4-nitrophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one
CID 135058871
(11Z)-11-benzylidene-4-(2,6-dichlorophenyl)-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one
CID 135059641
3-(2,6-dichlorophenyl)-10-(2,4-dichlorobenzylidene)-6,7-dihydro-5H-[1,2,4] oxadiazolo[4,5-a]thiazolo[2,3-b]pyrimidin-9(10H)-one
CID 139207229
(11E)-11-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one
CID 102345486
(11E)-11-benzylidene-4-(2,6-dichlorophenyl)-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one
CID 102345487

Frequently Asked Questions

What is the IUPAC name of (11Z)-4-(2,6-dichlorophenyl)-11-[(4-fluorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one?
The IUPAC name of (11Z)-4-(2,6-dichlorophenyl)-11-[(4-fluorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one (CID 135058712) is (11Z)-4-(2,6-dichlorophenyl)-11-[(4-fluorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one.
What is the SMILES notation for (11Z)-4-(2,6-dichlorophenyl)-11-[(4-fluorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one?
The canonical SMILES for (11Z)-4-(2,6-dichlorophenyl)-11-[(4-fluorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one is O=C1/C(=C/c2ccc(F)cc2)SC23ON=C(c4c(Cl)cccc4Cl)N2CCCN13.
What is the InChIKey of (11Z)-4-(2,6-dichlorophenyl)-11-[(4-fluorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one?
The InChIKey is VWTOCHSIUASWBZ-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H14Cl2FN3O2S/c21-14-3-1-4-15(22)17(14)18-24-28-20-25(18)9-2-10-26(20)19(27)16(29-20)11-12-5-7-13(23)8-6-12/h1,3-8,11H,2,9-10H2/b16-11-.
What are the key properties of (11Z)-4-(2,6-dichlorophenyl)-11-[(4-fluorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one?
(11Z)-4-(2,6-dichlorophenyl)-11-[(4-fluorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one has a molecular weight of 450.32 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-4-(2,6-dichlorophenyl)-11-[(4-fluorophenyl)methylidene]-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one is sourced from PubChem (CID 135058712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).