(13E)-13-benzylidene-11-methyl-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene

C23H23N3S — CID 12721877

IUPAC(13E)-13-benzylidene-11-methyl-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene
SMILESCN1CC2=C(N=C3SCCN3C2c2ccccc2)/C(=C/c2ccccc2)C1
InChIInChI=1S/C23H23N3S/c1-25-15-19(14-17-8-4-2-5-9-17)21-20(16-25)22(18-10-6-3-7-11-18)26-12-13-27-23(26)24-21/h2-11,14,22H,12-13,15-16H2,1H3/b19-14+
InChIKeyKIFXCSNEPWRPBA-XMHGGMMESA-N
MW373.52 g/mol
LogP4.43
Rot. Bonds2

About (13E)-13-benzylidene-11-methyl-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene

(13E)-13-benzylidene-11-methyl-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene (PubChem CID 12721877) has the molecular formula C23H23N3S and a molecular weight of 373.52 g/mol. Its IUPAC name is (13E)-13-benzylidene-11-methyl-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene.

Molecular Properties

Compound Name(13E)-13-benzylidene-11-methyl-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene
PubChem CID12721877
Molecular FormulaC23H23N3S
Molecular Weight373.52 g/mol
Exact Mass373.16
IUPAC Name(13E)-13-benzylidene-11-methyl-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene
SMILESCN1CC2=C(N=C3SCCN3C2c2ccccc2)/C(=C/c2ccccc2)C1
InChIInChI=1S/C23H23N3S/c1-25-15-19(14-17-8-4-2-5-9-17)21-20(16-25)22(18-10-6-3-7-11-18)26-12-13-27-23(26)24-21/h2-11,14,22H,12-13,15-16H2,1H3/b19-14+
InChIKeyKIFXCSNEPWRPBA-XMHGGMMESA-N
XLogP4.43
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (13E)-13-benzylidene-11-methyl-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene?
The IUPAC name of (13E)-13-benzylidene-11-methyl-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene (CID 12721877) is (13E)-13-benzylidene-11-methyl-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene.
What is the SMILES notation for (13E)-13-benzylidene-11-methyl-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene?
The canonical SMILES for (13E)-13-benzylidene-11-methyl-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene is CN1CC2=C(N=C3SCCN3C2c2ccccc2)/C(=C/c2ccccc2)C1.
What is the InChIKey of (13E)-13-benzylidene-11-methyl-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene?
The InChIKey is KIFXCSNEPWRPBA-XMHGGMMESA-N. The full InChI is InChI=1S/C23H23N3S/c1-25-15-19(14-17-8-4-2-5-9-17)21-20(16-25)22(18-10-6-3-7-11-18)26-12-13-27-23(26)24-21/h2-11,14,22H,12-13,15-16H2,1H3/b19-14+.
What are the key properties of (13E)-13-benzylidene-11-methyl-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene?
(13E)-13-benzylidene-11-methyl-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene has a molecular weight of 373.52 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-13-benzylidene-11-methyl-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene is sourced from PubChem (CID 12721877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).