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

C17H14INO2S — CID 175653376

IUPAC2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
SMILESC[n+]1c(/C=C/c2ccc3c(c2)OCO3)sc2ccccc21.[I-]
InChIInChI=1S/C17H14NO2S.HI/c1-18-13-4-2-3-5-16(13)21-17(18)9-7-12-6-8-14-15(10-12)20-11-19-14;/h2-10H,11H2,1H3;1H/q+1;/p-1/b9-7+;
InChIKeyOPEHGWNNASRKFJ-BXTVWIJMSA-M
MW423.28 g/mol
LogP0.63
Rot. Bonds2

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

2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide (PubChem CID 175653376) has the molecular formula C17H14INO2S and a molecular weight of 423.28 g/mol. Its IUPAC name is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide.

Molecular Properties

Compound Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
PubChem CID175653376
Molecular FormulaC17H14INO2S
Molecular Weight423.28 g/mol
Exact Mass422.98
IUPAC Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
SMILESC[n+]1c(/C=C/c2ccc3c(c2)OCO3)sc2ccccc21.[I-]
InChIInChI=1S/C17H14NO2S.HI/c1-18-13-4-2-3-5-16(13)21-17(18)9-7-12-6-8-14-15(10-12)20-11-19-14;/h2-10H,11H2,1H3;1H/q+1;/p-1/b9-7+;
InChIKeyOPEHGWNNASRKFJ-BXTVWIJMSA-M
XLogP0.63
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.28
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 22331886
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
N,N-dimethyl-4-[(E)-2-[5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]furan-2-yl]ethenyl]aniline iodide
CID 25136677
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium
CID 788688
N,N-dimethyl-4-[(1E,3E)-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline iodide
CID 11123424
N,N-dimethyl-4-[(E)-2-[5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]furan-2-yl]ethenyl]aniline
CID 25136678
N,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide
CID 19596974
2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium
CID 75196163
5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
3-methyl-2-(2-thiophen-2-ylethenyl)-1,3-benzothiazol-3-ium
CID 5249028
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethylpyridin-1-ium
CID 6032723
benzenesulfonate;2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium
CID 170838443

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide?
The IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide (CID 175653376) is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide.
What is the SMILES notation for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide?
The canonical SMILES for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide is C[n+]1c(/C=C/c2ccc3c(c2)OCO3)sc2ccccc21.[I-].
What is the InChIKey of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide?
The InChIKey is OPEHGWNNASRKFJ-BXTVWIJMSA-M. The full InChI is InChI=1S/C17H14NO2S.HI/c1-18-13-4-2-3-5-16(13)21-17(18)9-7-12-6-8-14-15(10-12)20-11-19-14;/h2-10H,11H2,1H3;1H/q+1;/p-1/b9-7+;.
What are the key properties of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide?
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide has a molecular weight of 423.28 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide is sourced from PubChem (CID 175653376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).