2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]benzo[e][1,3]benzothiazole

C21H15NO2S — CID 3403870

IUPAC2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]benzo[e][1,3]benzothiazole
SMILESC(=Cc1nc2c(ccc3ccccc32)s1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H15NO2S/c1-2-4-16-15(3-1)7-9-19-21(16)22-20(25-19)10-6-14-5-8-17-18(13-14)24-12-11-23-17/h1-10,13H,11-12H2
InChIKeyFVNVNNDNWFEJCE-UHFFFAOYSA-N
MW345.42 g/mol
LogP5.39
Rot. Bonds2

About 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]benzo[e][1,3]benzothiazole

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]benzo[e][1,3]benzothiazole (PubChem CID 3403870) has the molecular formula C21H15NO2S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]benzo[e][1,3]benzothiazole.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]benzo[e][1,3]benzothiazole
PubChem CID3403870
Molecular FormulaC21H15NO2S
Molecular Weight345.42 g/mol
Exact Mass345.08
IUPAC Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]benzo[e][1,3]benzothiazole
SMILESC(=Cc1nc2c(ccc3ccccc32)s1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H15NO2S/c1-2-4-16-15(3-1)7-9-19-21(16)22-20(25-19)10-6-14-5-8-17-18(13-14)24-12-11-23-17/h1-10,13H,11-12H2
InChIKeyFVNVNNDNWFEJCE-UHFFFAOYSA-N
XLogP5.39
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.42
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]benzo[e][1,3]benzothiazole?
The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]benzo[e][1,3]benzothiazole (CID 3403870) is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]benzo[e][1,3]benzothiazole.
What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]benzo[e][1,3]benzothiazole?
The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]benzo[e][1,3]benzothiazole is C(=Cc1nc2c(ccc3ccccc32)s1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]benzo[e][1,3]benzothiazole?
The InChIKey is FVNVNNDNWFEJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2S/c1-2-4-16-15(3-1)7-9-19-21(16)22-20(25-19)10-6-14-5-8-17-18(13-14)24-12-11-23-17/h1-10,13H,11-12H2.
What are the key properties of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]benzo[e][1,3]benzothiazole?
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]benzo[e][1,3]benzothiazole has a molecular weight of 345.42 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]benzo[e][1,3]benzothiazole is sourced from PubChem (CID 3403870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).