(13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene

C28H20Cl2FN3S — CID 73333302

IUPAC(13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESFc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccccc4Cl)C(c4ccccc4Cl)N23)cc1
InChIInChI=1S/C28H20Cl2FN3S/c29-23-7-3-1-5-18(23)13-19-14-32-15-22-26(19)33-28-34(27(22)21-6-2-4-8-24(21)30)25(16-35-28)17-9-11-20(31)12-10-17/h1-13,16,27,32H,14-15H2/b19-13+
InChIKeyMEIKWAUCZKJDPF-CPNJWEJPSA-N
MW520.46 g/mol
LogP7.53
Rot. Bonds3

About (13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene

(13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (PubChem CID 73333302) has the molecular formula C28H20Cl2FN3S and a molecular weight of 520.46 g/mol. Its IUPAC name is (13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.

Molecular Properties

Compound Name(13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
PubChem CID73333302
Molecular FormulaC28H20Cl2FN3S
Molecular Weight520.46 g/mol
Exact Mass519.07
IUPAC Name(13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESFc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccccc4Cl)C(c4ccccc4Cl)N23)cc1
InChIInChI=1S/C28H20Cl2FN3S/c29-23-7-3-1-5-18(23)13-19-14-32-15-22-26(19)33-28-34(27(22)21-6-2-4-8-24(21)30)25(16-35-28)17-9-11-20(31)12-10-17/h1-13,16,27,32H,14-15H2/b19-13+
InChIKeyMEIKWAUCZKJDPF-CPNJWEJPSA-N
XLogP7.53
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.46
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The IUPAC name of (13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (CID 73333302) is (13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.
What is the SMILES notation for (13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The canonical SMILES for (13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is Fc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccccc4Cl)C(c4ccccc4Cl)N23)cc1.
What is the InChIKey of (13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The InChIKey is MEIKWAUCZKJDPF-CPNJWEJPSA-N. The full InChI is InChI=1S/C28H20Cl2FN3S/c29-23-7-3-1-5-18(23)13-19-14-32-15-22-26(19)33-28-34(27(22)21-6-2-4-8-24(21)30)25(16-35-28)17-9-11-20(31)12-10-17/h1-13,16,27,32H,14-15H2/b19-13+.
What are the key properties of (13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
(13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene has a molecular weight of 520.46 g/mol, XLogP of 7.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is sourced from PubChem (CID 73333302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).