2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazole

C23H25NO5S — CID 12031246

IUPAC2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazole
SMILESC(=C/c1nc2ccccc2s1)\c1ccc2c(c1)OCCOCCOCCOCCO2
InChIInChI=1S/C23H25NO5S/c1-2-4-22-19(3-1)24-23(30-22)8-6-18-5-7-20-21(17-18)29-16-14-27-12-10-25-9-11-26-13-15-28-20/h1-8,17H,9-16H2/b8-6+
InChIKeyZDYQKUKFIPNNDE-SOFGYWHQSA-N
MW427.52 g/mol
LogP4.29
Rot. Bonds2

About 2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazole

2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazole (PubChem CID 12031246) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is 2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazole
PubChem CID12031246
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Name2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazole
SMILESC(=C/c1nc2ccccc2s1)\c1ccc2c(c1)OCCOCCOCCOCCO2
InChIInChI=1S/C23H25NO5S/c1-2-4-22-19(3-1)24-23(30-22)8-6-18-5-7-20-21(17-18)29-16-14-27-12-10-25-9-11-26-13-15-28-20/h1-8,17H,9-16H2/b8-6+
InChIKeyZDYQKUKFIPNNDE-SOFGYWHQSA-N
XLogP4.29
TPSA59.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazole (CID 12031246) is 2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazole is C(=C/c1nc2ccccc2s1)\c1ccc2c(c1)OCCOCCOCCOCCO2.
What is the InChIKey of 2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazole?
The InChIKey is ZDYQKUKFIPNNDE-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H25NO5S/c1-2-4-22-19(3-1)24-23(30-22)8-6-18-5-7-20-21(17-18)29-16-14-27-12-10-25-9-11-26-13-15-28-20/h1-8,17H,9-16H2/b8-6+.
What are the key properties of 2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazole?
2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazole has a molecular weight of 427.52 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 12031246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).