3-methyl-2-[(E)-2-[4-(1,4,5-triphenylimidazol-2-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium iodide

C37H28IN3S — CID 169447167

IUPAC3-methyl-2-[(E)-2-[4-(1,4,5-triphenylimidazol-2-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium iodide
SMILESC[n+]1c(/C=C/c2ccc(-c3nc(-c4ccccc4)c(-c4ccccc4)n3-c3ccccc3)cc2)sc2ccccc21.[I-]
InChIInChI=1S/C37H28N3S.HI/c1-39-32-19-11-12-20-33(32)41-34(39)26-23-27-21-24-30(25-22-27)37-38-35(28-13-5-2-6-14-28)36(29-15-7-3-8-16-29)40(37)31-17-9-4-10-18-31;/h2-26H,1H3;1H/q+1;/p-1
InChIKeyQXPPKQJVOAEDSY-UHFFFAOYSA-M
MW673.62 g/mol
LogP6.09
Rot. Bonds6

About 3-methyl-2-[(E)-2-[4-(1,4,5-triphenylimidazol-2-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium iodide

3-methyl-2-[(E)-2-[4-(1,4,5-triphenylimidazol-2-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium iodide (PubChem CID 169447167) has the molecular formula C37H28IN3S and a molecular weight of 673.62 g/mol. Its IUPAC name is 3-methyl-2-[(E)-2-[4-(1,4,5-triphenylimidazol-2-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium iodide.

Molecular Properties

Compound Name3-methyl-2-[(E)-2-[4-(1,4,5-triphenylimidazol-2-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium iodide
PubChem CID169447167
Molecular FormulaC37H28IN3S
Molecular Weight673.62 g/mol
Exact Mass673.10
IUPAC Name3-methyl-2-[(E)-2-[4-(1,4,5-triphenylimidazol-2-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium iodide
SMILESC[n+]1c(/C=C/c2ccc(-c3nc(-c4ccccc4)c(-c4ccccc4)n3-c3ccccc3)cc2)sc2ccccc21.[I-]
InChIInChI=1S/C37H28N3S.HI/c1-39-32-19-11-12-20-33(32)41-34(39)26-23-27-21-24-30(25-22-27)37-38-35(28-13-5-2-6-14-28)36(29-15-7-3-8-16-29)40(37)31-17-9-4-10-18-31;/h2-26H,1H3;1H/q+1;/p-1
InChIKeyQXPPKQJVOAEDSY-UHFFFAOYSA-M
XLogP6.09
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.62
LogP ≤ 56.09
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(E)-2-[4-(1,4,5-triphenylimidazol-2-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium iodide?
The IUPAC name of 3-methyl-2-[(E)-2-[4-(1,4,5-triphenylimidazol-2-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium iodide (CID 169447167) is 3-methyl-2-[(E)-2-[4-(1,4,5-triphenylimidazol-2-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium iodide.
What is the SMILES notation for 3-methyl-2-[(E)-2-[4-(1,4,5-triphenylimidazol-2-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium iodide?
The canonical SMILES for 3-methyl-2-[(E)-2-[4-(1,4,5-triphenylimidazol-2-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium iodide is C[n+]1c(/C=C/c2ccc(-c3nc(-c4ccccc4)c(-c4ccccc4)n3-c3ccccc3)cc2)sc2ccccc21.[I-].
What is the InChIKey of 3-methyl-2-[(E)-2-[4-(1,4,5-triphenylimidazol-2-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium iodide?
The InChIKey is QXPPKQJVOAEDSY-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H28N3S.HI/c1-39-32-19-11-12-20-33(32)41-34(39)26-23-27-21-24-30(25-22-27)37-38-35(28-13-5-2-6-14-28)36(29-15-7-3-8-16-29)40(37)31-17-9-4-10-18-31;/h2-26H,1H3;1H/q+1;/p-1.
What are the key properties of 3-methyl-2-[(E)-2-[4-(1,4,5-triphenylimidazol-2-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium iodide?
3-methyl-2-[(E)-2-[4-(1,4,5-triphenylimidazol-2-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium iodide has a molecular weight of 673.62 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(E)-2-[4-(1,4,5-triphenylimidazol-2-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium iodide is sourced from PubChem (CID 169447167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).