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

C26H27N3O2S — CID 56969696

IUPAC(13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESCCN1CC2=C(N=C3SC=CN3C2c2ccc(OC)cc2)/C(=C/c2ccc(OC)cc2)C1
InChIInChI=1S/C26H27N3O2S/c1-4-28-16-20(15-18-5-9-21(30-2)10-6-18)24-23(17-28)25(29-13-14-32-26(29)27-24)19-7-11-22(31-3)12-8-19/h5-15,25H,4,16-17H2,1-3H3/b20-15+
InChIKeyAMYZCFHRVDTJGN-HMMYKYKNSA-N
MW445.59 g/mol
LogP5.31
Rot. Bonds5

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

(13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (PubChem CID 56969696) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is (13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.

Molecular Properties

Compound Name(13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
PubChem CID56969696
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC Name(13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESCCN1CC2=C(N=C3SC=CN3C2c2ccc(OC)cc2)/C(=C/c2ccc(OC)cc2)C1
InChIInChI=1S/C26H27N3O2S/c1-4-28-16-20(15-18-5-9-21(30-2)10-6-18)24-23(17-28)25(29-13-14-32-26(29)27-24)19-7-11-22(31-3)12-8-19/h5-15,25H,4,16-17H2,1-3H3/b20-15+
InChIKeyAMYZCFHRVDTJGN-HMMYKYKNSA-N
XLogP5.31
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-(4-Methoxy-phenyl)-5,6-dihydro-imidazo(2,1-B)thiazole, hydrobromide
CID 15563881
7-(4-Methoxyphenyl)-5,7-dihydro-6H-benzo[h][1,3]thiazolo[2,3-b]quinazolin-9(10H)-one
CID 620536
(9E)-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 56969250
(13E)-8-(3,4-dimethoxyphenyl)-13-[(3,4-dimethoxyphenyl)methylidene]-11-ethyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 56969698
(13E)-8-(3,4-dimethoxyphenyl)-13-[(3,4-dimethoxyphenyl)methylidene]-11-ethyl-6-methyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 56969699
3-ethyl-4-(3-fluoro-4-methoxyphenyl)-N-phenyl-1,3-thiazol-2-imine
CID 693862
N-(3-(3-(Dimethylamino)propyl)-4-(4-methoxyphenyl)-1,3-thiazol-2(3H)-ylidene)aniline
CID 396118
2-[(2Z)-4-(4-methoxyphenyl)-2-(phenylimino)-1,3-thiazol-3(2H)-yl]ethanol
CID 701126
6,7-Bis(4-methoxyphenyl)-3,4-dihydro-[1,3]thiazolo[2,3-c][1,2,4]thiadiazine 2,2-dioxide
CID 2388857
N-benzyl-5-(iodomethyl)-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
CID 45927218
(13E)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 73333203
(13E)-6-(4-fluorophenyl)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 73333303

Frequently Asked Questions

What is the IUPAC name of (13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The IUPAC name of (13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (CID 56969696) is (13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.
What is the SMILES notation for (13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The canonical SMILES for (13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is CCN1CC2=C(N=C3SC=CN3C2c2ccc(OC)cc2)/C(=C/c2ccc(OC)cc2)C1.
What is the InChIKey of (13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The InChIKey is AMYZCFHRVDTJGN-HMMYKYKNSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-4-28-16-20(15-18-5-9-21(30-2)10-6-18)24-23(17-28)25(29-13-14-32-26(29)27-24)19-7-11-22(31-3)12-8-19/h5-15,25H,4,16-17H2,1-3H3/b20-15+.
What are the key properties of (13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
(13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene has a molecular weight of 445.59 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is sourced from PubChem (CID 56969696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).