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

C22H18NO2S2+ — CID 137477217

IUPAC2-[(E)-2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium
SMILESCC[n+]1c(/C=C/c2ccc(-c3ccc4c(c3)OCO4)s2)sc2ccccc21
InChIInChI=1S/C22H18NO2S2/c1-2-23-17-5-3-4-6-21(17)27-22(23)12-9-16-8-11-20(26-16)15-7-10-18-19(13-15)25-14-24-18/h3-13H,2,14H2,1H3/q+1/b12-9+
InChIKeyQOWLKVJHJFSILO-FMIVXFBMSA-N
MW392.53 g/mol
LogP5.84
Rot. Bonds4

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

2-[(E)-2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium (PubChem CID 137477217) has the molecular formula C22H18NO2S2+ and a molecular weight of 392.53 g/mol. Its IUPAC name is 2-[(E)-2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-[(E)-2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium
PubChem CID137477217
Molecular FormulaC22H18NO2S2+
Molecular Weight392.53 g/mol
Exact Mass392.08
IUPAC Name2-[(E)-2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium
SMILESCC[n+]1c(/C=C/c2ccc(-c3ccc4c(c3)OCO4)s2)sc2ccccc21
InChIInChI=1S/C22H18NO2S2/c1-2-23-17-5-3-4-6-21(17)27-22(23)12-9-16-8-11-20(26-16)15-7-10-18-19(13-15)25-14-24-18/h3-13H,2,14H2,1H3/q+1/b12-9+
InChIKeyQOWLKVJHJFSILO-FMIVXFBMSA-N
XLogP5.84
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.53
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

GW-610
CID 6712941
2-(1-(4-Piperonyl)piperazinyl)benzothiazole
CID 127902
2-(1,3-Benzodioxol-5-yl)-1,3-benzothiazole
CID 781196
2-(3,4-Diethoxyphenyl)-5-fluorobenzothiazole
CID 11666845
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylthio)acetamide
CID 1243429
2-(3,4-Dimethoxyphenyl)benzothiazole
CID 241105
2-(3-Ethoxy-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole
CID 11558532
2-(3,4-Dimethoxyphenyl)-6-fluoro-benzothiazole
CID 11587355
5-Fluoro-2-[3-methoxy-4-(methoxymethoxy)phenyl]-1,3-benzothiazole
CID 11645421
2-(1,3-Benzodioxol-5-yl)-5-fluoro-1,3-benzothiazole
CID 11694720
2-(4-Ethoxy-3-methoxyphenyl)benzothiazole
CID 4417773
(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile
CID 662891

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium?
The IUPAC name of 2-[(E)-2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium (CID 137477217) is 2-[(E)-2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-[(E)-2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-[(E)-2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium is CC[n+]1c(/C=C/c2ccc(-c3ccc4c(c3)OCO4)s2)sc2ccccc21.
What is the InChIKey of 2-[(E)-2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium?
The InChIKey is QOWLKVJHJFSILO-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H18NO2S2/c1-2-23-17-5-3-4-6-21(17)27-22(23)12-9-16-8-11-20(26-16)15-7-10-18-19(13-15)25-14-24-18/h3-13H,2,14H2,1H3/q+1/b12-9+.
What are the key properties of 2-[(E)-2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium?
2-[(E)-2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium has a molecular weight of 392.53 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 137477217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).