2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-[1,3]thiazolo[4,5-b]quinoxaline

C23H20N4S — CID 91531244

IUPAC2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-[1,3]thiazolo[4,5-b]quinoxaline
SMILESC(=Cc1nc2nc3ccccc3nc2s1)c1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C23H20N4S/c1-2-8-19-18(7-1)24-22-23(25-19)28-20(26-22)10-9-15-13-16-5-3-11-27-12-4-6-17(14-15)21(16)27/h1-2,7-10,13-14H,3-6,11-12H2
InChIKeySSLFACJYUKHSMC-UHFFFAOYSA-N
MW384.51 g/mol
LogP5.11
Rot. Bonds2

About 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-[1,3]thiazolo[4,5-b]quinoxaline

2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-[1,3]thiazolo[4,5-b]quinoxaline (PubChem CID 91531244) has the molecular formula C23H20N4S and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-[1,3]thiazolo[4,5-b]quinoxaline.

Molecular Properties

Compound Name2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-[1,3]thiazolo[4,5-b]quinoxaline
PubChem CID91531244
Molecular FormulaC23H20N4S
Molecular Weight384.51 g/mol
Exact Mass384.14
IUPAC Name2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-[1,3]thiazolo[4,5-b]quinoxaline
SMILESC(=Cc1nc2nc3ccccc3nc2s1)c1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C23H20N4S/c1-2-8-19-18(7-1)24-22-23(25-19)28-20(26-22)10-9-15-13-16-5-3-11-27-12-4-6-17(14-15)21(16)27/h1-2,7-10,13-14H,3-6,11-12H2
InChIKeySSLFACJYUKHSMC-UHFFFAOYSA-N
XLogP5.11
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.51
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-[1,3]thiazolo[4,5-b]quinoxaline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-[1,3]thiazolo[4,5-b]quinoxaline?
The IUPAC name of 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-[1,3]thiazolo[4,5-b]quinoxaline (CID 91531244) is 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-[1,3]thiazolo[4,5-b]quinoxaline.
What is the SMILES notation for 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-[1,3]thiazolo[4,5-b]quinoxaline?
The canonical SMILES for 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-[1,3]thiazolo[4,5-b]quinoxaline is C(=Cc1nc2nc3ccccc3nc2s1)c1cc2c3c(c1)CCCN3CCC2.
What is the InChIKey of 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-[1,3]thiazolo[4,5-b]quinoxaline?
The InChIKey is SSLFACJYUKHSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4S/c1-2-8-19-18(7-1)24-22-23(25-19)28-20(26-22)10-9-15-13-16-5-3-11-27-12-4-6-17(14-15)21(16)27/h1-2,7-10,13-14H,3-6,11-12H2.
What are the key properties of 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-[1,3]thiazolo[4,5-b]quinoxaline?
2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-[1,3]thiazolo[4,5-b]quinoxaline has a molecular weight of 384.51 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-[1,3]thiazolo[4,5-b]quinoxaline is sourced from PubChem (CID 91531244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).