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

C27H29N3O2S — CID 56969697

IUPAC(13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-6-methyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESCCN1CC2=C(N=C3SC=C(C)N3C2c2ccc(OC)cc2)/C(=C/c2ccc(OC)cc2)C1
InChIInChI=1S/C27H29N3O2S/c1-5-29-15-21(14-19-6-10-22(31-3)11-7-19)25-24(16-29)26(20-8-12-23(32-4)13-9-20)30-18(2)17-33-27(30)28-25/h6-14,17,26H,5,15-16H2,1-4H3/b21-14+
InChIKeyXEZFQVHMYSSNPU-KGENOOAVSA-N
MW459.62 g/mol
LogP5.70
Rot. Bonds5

About (13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-6-methyl-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]-6-methyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (PubChem CID 56969697) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is (13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-6-methyl-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]-6-methyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
PubChem CID56969697
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC Name(13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-6-methyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESCCN1CC2=C(N=C3SC=C(C)N3C2c2ccc(OC)cc2)/C(=C/c2ccc(OC)cc2)C1
InChIInChI=1S/C27H29N3O2S/c1-5-29-15-21(14-19-6-10-22(31-3)11-7-19)25-24(16-29)26(20-8-12-23(32-4)13-9-20)30-18(2)17-33-27(30)28-25/h6-14,17,26H,5,15-16H2,1-4H3/b21-14+
InChIKeyXEZFQVHMYSSNPU-KGENOOAVSA-N
XLogP5.70
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-6-methyl-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)-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
(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
7-(2-methoxyphenyl)-7,10-dihydro-5H-benzo[h]thiazolo[2,3-b]quinazolin-9(6H)-one
CID 661335
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

Frequently Asked Questions

What is the IUPAC name of (13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-6-methyl-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]-6-methyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (CID 56969697) is (13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-6-methyl-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]-6-methyl-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]-6-methyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is CCN1CC2=C(N=C3SC=C(C)N3C2c2ccc(OC)cc2)/C(=C/c2ccc(OC)cc2)C1.
What is the InChIKey of (13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-6-methyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The InChIKey is XEZFQVHMYSSNPU-KGENOOAVSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-5-29-15-21(14-19-6-10-22(31-3)11-7-19)25-24(16-29)26(20-8-12-23(32-4)13-9-20)30-18(2)17-33-27(30)28-25/h6-14,17,26H,5,15-16H2,1-4H3/b21-14+.
What are the key properties of (13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-6-methyl-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]-6-methyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene has a molecular weight of 459.62 g/mol, XLogP of 5.70, 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]-6-methyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is sourced from PubChem (CID 56969697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).