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

C17H14ClNO2S — CID 44522100

IUPAC2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzothiazole;hydrochloride
SMILESC(=Cc1nc2ccccc2s1)c1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C17H13NO2S.ClH/c1-2-4-16-13(3-1)18-17(21-16)8-6-12-5-7-14-15(11-12)20-10-9-19-14;/h1-8,11H,9-10H2;1H
InChIKeyHFOPKNOSHAVMGN-UHFFFAOYSA-N
MW331.82 g/mol
LogP4.66
Rot. Bonds2

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

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzothiazole;hydrochloride (PubChem CID 44522100) has the molecular formula C17H14ClNO2S and a molecular weight of 331.82 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzothiazole;hydrochloride
PubChem CID44522100
Molecular FormulaC17H14ClNO2S
Molecular Weight331.82 g/mol
Exact Mass331.04
IUPAC Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzothiazole;hydrochloride
SMILESC(=Cc1nc2ccccc2s1)c1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C17H13NO2S.ClH/c1-2-4-16-13(3-1)18-17(21-16)8-6-12-5-7-14-15(11-12)20-10-9-19-14;/h1-8,11H,9-10H2;1H
InChIKeyHFOPKNOSHAVMGN-UHFFFAOYSA-N
XLogP4.66
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 54.66
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]-1,3-benzothiazole;hydrochloride?
The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzothiazole;hydrochloride (CID 44522100) is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzothiazole;hydrochloride is C(=Cc1nc2ccccc2s1)c1ccc2c(c1)OCCO2.Cl.
What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzothiazole;hydrochloride?
The InChIKey is HFOPKNOSHAVMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2S.ClH/c1-2-4-16-13(3-1)18-17(21-16)8-6-12-5-7-14-15(11-12)20-10-9-19-14;/h1-8,11H,9-10H2;1H.
What are the key properties of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzothiazole;hydrochloride?
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzothiazole;hydrochloride has a molecular weight of 331.82 g/mol, XLogP of 4.66, 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]-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 44522100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).