3-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

C19H17NO5S2 — CID 22331886

IUPAC3-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[n+]1c(/C=C/c2ccc3c(c2)OCO3)sc2ccccc21
InChIInChI=1S/C19H17NO5S2/c21-27(22,23)11-3-10-20-15-4-1-2-5-18(15)26-19(20)9-7-14-6-8-16-17(12-14)25-13-24-16/h1-2,4-9,12H,3,10-11,13H2/b9-7+
InChIKeyAYNVMYUUSZGALU-VQHVLOKHSA-N
MW403.48 g/mol
LogP3.02
Rot. Bonds6

About 3-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

3-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 22331886) has the molecular formula C19H17NO5S2 and a molecular weight of 403.48 g/mol. Its IUPAC name is 3-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
PubChem CID22331886
Molecular FormulaC19H17NO5S2
Molecular Weight403.48 g/mol
Exact Mass403.05
IUPAC Name3-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[n+]1c(/C=C/c2ccc3c(c2)OCO3)sc2ccccc21
InChIInChI=1S/C19H17NO5S2/c21-27(22,23)11-3-10-20-15-4-1-2-5-18(15)26-19(20)9-7-14-6-8-16-17(12-14)25-13-24-16/h1-2,4-9,12H,3,10-11,13H2/b9-7+
InChIKeyAYNVMYUUSZGALU-VQHVLOKHSA-N
XLogP3.02
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(E)-2-(2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate
CID 177493447
2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-3-[3-[2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl]-1,3-benzothiazol-3-ium
CID 10653744
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 175653376
3-[(2Z)-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 11871459
3-[2-[3-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 53425636
4-[(E)-2-[3-[5-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline dibromide
CID 24879409
N,N-diethylethanamine;hydron;3-[2-[2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 164512030
3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]ethyl]-dimethylazanium
CID 122581188
3-[2-[2-amino-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 3720807
3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate
CID 20593635
3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[6-[3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium
CID 75984235
3-[2-[(E)-2-(1H-indazol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 122546989

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (CID 22331886) is 3-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is O=S(=O)([O-])CCC[n+]1c(/C=C/c2ccc3c(c2)OCO3)sc2ccccc21.
What is the InChIKey of 3-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The InChIKey is AYNVMYUUSZGALU-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H17NO5S2/c21-27(22,23)11-3-10-20-15-4-1-2-5-18(15)26-19(20)9-7-14-6-8-16-17(12-14)25-13-24-16/h1-2,4-9,12H,3,10-11,13H2/b9-7+.
What are the key properties of 3-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
3-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 403.48 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 22331886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).