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

C29H23Cl2N3OS — CID 73333500

IUPAC(13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-(4-methoxyphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESCOc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccccc4Cl)C(c4ccccc4Cl)N23)cc1
InChIInChI=1S/C29H23Cl2N3OS/c1-35-21-12-10-18(11-13-21)26-17-36-29-33-27-20(14-19-6-2-4-8-24(19)30)15-32-16-23(27)28(34(26)29)22-7-3-5-9-25(22)31/h2-14,17,28,32H,15-16H2,1H3/b20-14+
InChIKeySXNBYFCNJKLKND-XSFVSMFZSA-N
MW532.50 g/mol
LogP7.40
Rot. Bonds4

About (13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-(4-methoxyphenyl)-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-methoxyphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (PubChem CID 73333500) has the molecular formula C29H23Cl2N3OS and a molecular weight of 532.50 g/mol. Its IUPAC name is (13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-(4-methoxyphenyl)-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-methoxyphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
PubChem CID73333500
Molecular FormulaC29H23Cl2N3OS
Molecular Weight532.50 g/mol
Exact Mass531.09
IUPAC Name(13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-(4-methoxyphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESCOc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccccc4Cl)C(c4ccccc4Cl)N23)cc1
InChIInChI=1S/C29H23Cl2N3OS/c1-35-21-12-10-18(11-13-21)26-17-36-29-33-27-20(14-19-6-2-4-8-24(19)30)15-32-16-23(27)28(34(26)29)22-7-3-5-9-25(22)31/h2-14,17,28,32H,15-16H2,1H3/b20-14+
InChIKeySXNBYFCNJKLKND-XSFVSMFZSA-N
XLogP7.40
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.50
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-(4-methoxyphenyl)-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-methoxyphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (CID 73333500) is (13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is COc1ccc(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-methoxyphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The InChIKey is SXNBYFCNJKLKND-XSFVSMFZSA-N. The full InChI is InChI=1S/C29H23Cl2N3OS/c1-35-21-12-10-18(11-13-21)26-17-36-29-33-27-20(14-19-6-2-4-8-24(19)30)15-32-16-23(27)28(34(26)29)22-7-3-5-9-25(22)31/h2-14,17,28,32H,15-16H2,1H3/b20-14+.
What are the key properties of (13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-(4-methoxyphenyl)-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-methoxyphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene has a molecular weight of 532.50 g/mol, XLogP of 7.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-(4-methoxyphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is sourced from PubChem (CID 73333500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).