(11E)-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

C20H14Cl2N4O4S — CID 102345490

IUPAC(11E)-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
SMILESO=C1/C(=C\c2ccc([N+](=O)[O-])cc2)SC23ON=C(c4c(Cl)cccc4Cl)N2CCCN13
InChIInChI=1S/C20H14Cl2N4O4S/c21-14-3-1-4-15(22)17(14)18-23-30-20-24(18)9-2-10-25(20)19(27)16(31-20)11-12-5-7-13(8-6-12)26(28)29/h1,3-8,11H,2,9-10H2/b16-11+
InChIKeyUUATUMNFBXKVFZ-LFIBNONCSA-N
MW477.33 g/mol
LogP4.53
Rot. Bonds3

About (11E)-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

(11E)-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 (PubChem CID 102345490) has the molecular formula C20H14Cl2N4O4S and a molecular weight of 477.33 g/mol. Its IUPAC name is (11E)-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.

Molecular Properties

Compound Name(11E)-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
PubChem CID102345490
Molecular FormulaC20H14Cl2N4O4S
Molecular Weight477.33 g/mol
Exact Mass476.01
IUPAC Name(11E)-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
SMILESO=C1/C(=C\c2ccc([N+](=O)[O-])cc2)SC23ON=C(c4c(Cl)cccc4Cl)N2CCCN13
InChIInChI=1S/C20H14Cl2N4O4S/c21-14-3-1-4-15(22)17(14)18-23-30-20-24(18)9-2-10-25(20)19(27)16(31-20)11-12-5-7-13(8-6-12)26(28)29/h1,3-8,11H,2,9-10H2/b16-11+
InChIKeyUUATUMNFBXKVFZ-LFIBNONCSA-N
XLogP4.53
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.33
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11E)-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?
The IUPAC name of (11E)-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 102345490) is (11E)-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.
What is the SMILES notation for (11E)-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?
The canonical SMILES for (11E)-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 is O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)SC23ON=C(c4c(Cl)cccc4Cl)N2CCCN13.
What is the InChIKey of (11E)-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?
The InChIKey is UUATUMNFBXKVFZ-LFIBNONCSA-N. The full InChI is InChI=1S/C20H14Cl2N4O4S/c21-14-3-1-4-15(22)17(14)18-23-30-20-24(18)9-2-10-25(20)19(27)16(31-20)11-12-5-7-13(8-6-12)26(28)29/h1,3-8,11H,2,9-10H2/b16-11+.
What are the key properties of (11E)-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?
(11E)-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 has a molecular weight of 477.33 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-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 is sourced from PubChem (CID 102345490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).