(11Z)-11-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione

C28H22BrN5O4S — CID 5290957

IUPAC(11Z)-11-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione
SMILESCN1C(=O)N(C)C2(c3ccccc3)Nn3c(s/c(=C\c4cc5c(cc4Br)OCO5)c3=O)=NC12c1ccccc1
InChIInChI=1S/C28H22BrN5O4S/c1-32-26(36)33(2)28(19-11-7-4-8-12-19)27(32,18-9-5-3-6-10-18)30-25-34(31-28)24(35)23(39-25)14-17-13-21-22(15-20(17)29)38-16-37-21/h3-15,31H,16H2,1-2H3/b23-14-
InChIKeyLQIIWGUYJZZPTB-UCQKPKSFSA-N
MW604.49 g/mol
LogP3.11
Rot. Bonds3

About (11Z)-11-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione

(11Z)-11-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione (PubChem CID 5290957) has the molecular formula C28H22BrN5O4S and a molecular weight of 604.49 g/mol. Its IUPAC name is (11Z)-11-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione.

Molecular Properties

Compound Name(11Z)-11-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione
PubChem CID5290957
Molecular FormulaC28H22BrN5O4S
Molecular Weight604.49 g/mol
Exact Mass603.06
IUPAC Name(11Z)-11-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione
SMILESCN1C(=O)N(C)C2(c3ccccc3)Nn3c(s/c(=C\c4cc5c(cc4Br)OCO5)c3=O)=NC12c1ccccc1
InChIInChI=1S/C28H22BrN5O4S/c1-32-26(36)33(2)28(19-11-7-4-8-12-19)27(32,18-9-5-3-6-10-18)30-25-34(31-28)24(35)23(39-25)14-17-13-21-22(15-20(17)29)38-16-37-21/h3-15,31H,16H2,1-2H3/b23-14-
InChIKeyLQIIWGUYJZZPTB-UCQKPKSFSA-N
XLogP3.11
TPSA88.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (11Z)-11-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11Z)-11-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione?
The IUPAC name of (11Z)-11-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione (CID 5290957) is (11Z)-11-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione.
What is the SMILES notation for (11Z)-11-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione?
The canonical SMILES for (11Z)-11-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione is CN1C(=O)N(C)C2(c3ccccc3)Nn3c(s/c(=C\c4cc5c(cc4Br)OCO5)c3=O)=NC12c1ccccc1.
What is the InChIKey of (11Z)-11-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione?
The InChIKey is LQIIWGUYJZZPTB-UCQKPKSFSA-N. The full InChI is InChI=1S/C28H22BrN5O4S/c1-32-26(36)33(2)28(19-11-7-4-8-12-19)27(32,18-9-5-3-6-10-18)30-25-34(31-28)24(35)23(39-25)14-17-13-21-22(15-20(17)29)38-16-37-21/h3-15,31H,16H2,1-2H3/b23-14-.
What are the key properties of (11Z)-11-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione?
(11Z)-11-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione has a molecular weight of 604.49 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-11-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione is sourced from PubChem (CID 5290957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).