(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

C20H15Cl2N3O2S — CID 102345487

IUPAC(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
SMILESO=C1/C(=C\c2ccccc2)SC23ON=C(c4c(Cl)cccc4Cl)N2CCCN13
InChIInChI=1S/C20H15Cl2N3O2S/c21-14-8-4-9-15(22)17(14)18-23-27-20-24(18)10-5-11-25(20)19(26)16(28-20)12-13-6-2-1-3-7-13/h1-4,6-9,12H,5,10-11H2/b16-12+
InChIKeyISZINJDTSLVJBE-FOWTUZBSSA-N
MW432.33 g/mol
LogP4.62
Rot. Bonds2

About (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

(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 (PubChem CID 102345487) has the molecular formula C20H15Cl2N3O2S and a molecular weight of 432.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102345487
Molecular FormulaC20H15Cl2N3O2S
Molecular Weight432.33 g/mol
Exact Mass431.03
IUPAC Name(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
SMILESO=C1/C(=C\c2ccccc2)SC23ON=C(c4c(Cl)cccc4Cl)N2CCCN13
InChIInChI=1S/C20H15Cl2N3O2S/c21-14-8-4-9-15(22)17(14)18-23-27-20-24(18)10-5-11-25(20)19(26)16(28-20)12-13-6-2-1-3-7-13/h1-4,6-9,12H,5,10-11H2/b16-12+
InChIKeyISZINJDTSLVJBE-FOWTUZBSSA-N
XLogP4.62
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.33
LogP ≤ 54.62
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1/C(=C\c2ccccc2)SC23ON=C(c4c(Cl)cccc4Cl)N2CCCN13.
What is the InChIKey of (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?
The InChIKey is ISZINJDTSLVJBE-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H15Cl2N3O2S/c21-14-8-4-9-15(22)17(14)18-23-27-20-24(18)10-5-11-25(20)19(26)16(28-20)12-13-6-2-1-3-7-13/h1-4,6-9,12H,5,10-11H2/b16-12+.
What are the key properties of (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?
(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 has a molecular weight of 432.33 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102345487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).