3-ethyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide

C22H17F3INOS — CID 45043075

IUPAC3-ethyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide
SMILESCC[n+]1c(/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)sc2ccccc21.[I-]
InChIInChI=1S/C22H17F3NOS.HI/c1-2-26-18-8-3-4-9-20(18)28-21(26)13-11-17-10-12-19(27-17)15-6-5-7-16(14-15)22(23,24)25;/h3-14H,2H2,1H3;1H/q+1;/p-1/b13-11+;
InChIKeyGYLIPHQXULLPQX-BNSHTTSQSA-M
MW527.35 g/mol
LogP3.66
Rot. Bonds4

About 3-ethyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide

3-ethyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide (PubChem CID 45043075) has the molecular formula C22H17F3INOS and a molecular weight of 527.35 g/mol. Its IUPAC name is 3-ethyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide.

Molecular Properties

Compound Name3-ethyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide
PubChem CID45043075
Molecular FormulaC22H17F3INOS
Molecular Weight527.35 g/mol
Exact Mass527.00
IUPAC Name3-ethyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide
SMILESCC[n+]1c(/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)sc2ccccc21.[I-]
InChIInChI=1S/C22H17F3NOS.HI/c1-2-26-18-8-3-4-9-20(18)28-21(26)13-11-17-10-12-19(27-17)15-6-5-7-16(14-15)22(23,24)25;/h3-14H,2H2,1H3;1H/q+1;/p-1/b13-11+;
InChIKeyGYLIPHQXULLPQX-BNSHTTSQSA-M
XLogP3.66
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.35
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-Benzothiazol-2-yl-1-(4-ethoxy-phenyl)-propan-1-one
CID 1503445
4-{5-[2-(1,3-Benzothiazol-2-yl)-2-cyanovinyl]-2-furyl}benzenesulfonamide
CID 5732023
[3-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl] benzoate
CID 57391593
3-(1-benzofuran-2-yl)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylprop-2-enamide
CID 72060238
S-(1,3-benzothiazol-2-yl) 5-phenylfuran-2-carbothioate
CID 168281068
3-(1,3-Benzothiazol-2-yl)-1-(4-methoxyphenyl)propan-1-one
CID 1503444
3-[5-((1E)-2-benzothiazol-2-yl-2-cyanovinyl)-2-furyl]benzoic acid
CID 5874190
(E)-2-(1,3-benzothiazol-2-yl)-3-[5-[2-chloro-6-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile
CID 44435511
4-[5-((1E)-2-benzothiazol-2-yl-2-cyanovinyl)-2-furyl]benzoic acid
CID 5767533
2-[(E)-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1,3-benzothiazole
CID 5889582
2-[(E)-2-[5-(2,5-dichlorophenyl)furan-2-yl]ethenyl]-1,3-benzothiazole
CID 5889583
2-(3-Methyl-1-benzofuran-2-yl)-1,3-benzothiazole
CID 8829250

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide?
The IUPAC name of 3-ethyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide (CID 45043075) is 3-ethyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide.
What is the SMILES notation for 3-ethyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide?
The canonical SMILES for 3-ethyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide is CC[n+]1c(/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)sc2ccccc21.[I-].
What is the InChIKey of 3-ethyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide?
The InChIKey is GYLIPHQXULLPQX-BNSHTTSQSA-M. The full InChI is InChI=1S/C22H17F3NOS.HI/c1-2-26-18-8-3-4-9-20(18)28-21(26)13-11-17-10-12-19(27-17)15-6-5-7-16(14-15)22(23,24)25;/h3-14H,2H2,1H3;1H/q+1;/p-1/b13-11+;.
What are the key properties of 3-ethyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide?
3-ethyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide has a molecular weight of 527.35 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide is sourced from PubChem (CID 45043075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).