7-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methyl-N-[2-(methylperoxymethyliodanuidyl)ethyl]-2,1,3-benzoxadiazol-4-amine

C22H25IN4O3S — CID 58369948

IUPAC7-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methyl-N-[2-(methylperoxymethyliodanuidyl)ethyl]-2,1,3-benzoxadiazol-4-amine
SMILESCC[n+]1c(/C=C/c2ccc(N(C)CC[I-]COOC)c3nonc23)sc2ccccc21
InChIInChI=1S/C22H25IN4O3S/c1-4-27-17-7-5-6-8-19(17)31-20(27)12-10-16-9-11-18(22-21(16)24-30-25-22)26(2)14-13-23-15-29-28-3/h5-12H,4,13-15H2,1-3H3
InChIKeyYIDADZUBJUBBBY-UHFFFAOYSA-N
MW552.44 g/mol
LogP0.98
Rot. Bonds10

About 7-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methyl-N-[2-(methylperoxymethyliodanuidyl)ethyl]-2,1,3-benzoxadiazol-4-amine

7-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methyl-N-[2-(methylperoxymethyliodanuidyl)ethyl]-2,1,3-benzoxadiazol-4-amine (PubChem CID 58369948) has the molecular formula C22H25IN4O3S and a molecular weight of 552.44 g/mol. Its IUPAC name is 7-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methyl-N-[2-(methylperoxymethyliodanuidyl)ethyl]-2,1,3-benzoxadiazol-4-amine.

Molecular Properties

Compound Name7-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methyl-N-[2-(methylperoxymethyliodanuidyl)ethyl]-2,1,3-benzoxadiazol-4-amine
PubChem CID58369948
Molecular FormulaC22H25IN4O3S
Molecular Weight552.44 g/mol
Exact Mass552.07
IUPAC Name7-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methyl-N-[2-(methylperoxymethyliodanuidyl)ethyl]-2,1,3-benzoxadiazol-4-amine
SMILESCC[n+]1c(/C=C/c2ccc(N(C)CC[I-]COOC)c3nonc23)sc2ccccc21
InChIInChI=1S/C22H25IN4O3S/c1-4-27-17-7-5-6-8-19(17)31-20(27)12-10-16-9-11-18(22-21(16)24-30-25-22)26(2)14-13-23-15-29-28-3/h5-12H,4,13-15H2,1-3H3
InChIKeyYIDADZUBJUBBBY-UHFFFAOYSA-N
XLogP0.98
TPSA64.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.44
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methyl-N-[2-(methylperoxymethyliodanuidyl)ethyl]-2,1,3-benzoxadiazol-4-amine?
The IUPAC name of 7-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methyl-N-[2-(methylperoxymethyliodanuidyl)ethyl]-2,1,3-benzoxadiazol-4-amine (CID 58369948) is 7-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methyl-N-[2-(methylperoxymethyliodanuidyl)ethyl]-2,1,3-benzoxadiazol-4-amine.
What is the SMILES notation for 7-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methyl-N-[2-(methylperoxymethyliodanuidyl)ethyl]-2,1,3-benzoxadiazol-4-amine?
The canonical SMILES for 7-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methyl-N-[2-(methylperoxymethyliodanuidyl)ethyl]-2,1,3-benzoxadiazol-4-amine is CC[n+]1c(/C=C/c2ccc(N(C)CC[I-]COOC)c3nonc23)sc2ccccc21.
What is the InChIKey of 7-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methyl-N-[2-(methylperoxymethyliodanuidyl)ethyl]-2,1,3-benzoxadiazol-4-amine?
The InChIKey is YIDADZUBJUBBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25IN4O3S/c1-4-27-17-7-5-6-8-19(17)31-20(27)12-10-16-9-11-18(22-21(16)24-30-25-22)26(2)14-13-23-15-29-28-3/h5-12H,4,13-15H2,1-3H3.
What are the key properties of 7-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methyl-N-[2-(methylperoxymethyliodanuidyl)ethyl]-2,1,3-benzoxadiazol-4-amine?
7-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methyl-N-[2-(methylperoxymethyliodanuidyl)ethyl]-2,1,3-benzoxadiazol-4-amine has a molecular weight of 552.44 g/mol, XLogP of 0.98, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methyl-N-[2-(methylperoxymethyliodanuidyl)ethyl]-2,1,3-benzoxadiazol-4-amine is sourced from PubChem (CID 58369948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).