4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide

C17H16INOS — CID 11742227

IUPAC4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide
SMILESCC[n+]1c(/C=C/c2ccc(O)cc2)sc2ccccc21.[I-]
InChIInChI=1S/C17H15NOS.HI/c1-2-18-15-5-3-4-6-16(15)20-17(18)12-9-13-7-10-14(19)11-8-13;/h3-12H,2H2,1H3;1H
InChIKeyIMSQYJBAYQIVKN-UHFFFAOYSA-N
MW409.29 g/mol
LogP1.09
Rot. Bonds3

About 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide

4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide (PubChem CID 11742227) has the molecular formula C17H16INOS and a molecular weight of 409.29 g/mol. Its IUPAC name is 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide.

Molecular Properties

Compound Name4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide
PubChem CID11742227
Molecular FormulaC17H16INOS
Molecular Weight409.29 g/mol
Exact Mass409.00
IUPAC Name4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide
SMILESCC[n+]1c(/C=C/c2ccc(O)cc2)sc2ccccc21.[I-]
InChIInChI=1S/C17H15NOS.HI/c1-2-18-15-5-3-4-6-16(15)20-17(18)12-9-13-7-10-14(19)11-8-13;/h3-12H,2H2,1H3;1H
InChIKeyIMSQYJBAYQIVKN-UHFFFAOYSA-N
XLogP1.09
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 51.09
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide?
The IUPAC name of 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide (CID 11742227) is 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide.
What is the SMILES notation for 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide?
The canonical SMILES for 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide is CC[n+]1c(/C=C/c2ccc(O)cc2)sc2ccccc21.[I-].
What is the InChIKey of 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide?
The InChIKey is IMSQYJBAYQIVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NOS.HI/c1-2-18-15-5-3-4-6-16(15)20-17(18)12-9-13-7-10-14(19)11-8-13;/h3-12H,2H2,1H3;1H.
What are the key properties of 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide?
4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide has a molecular weight of 409.29 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide is sourced from PubChem (CID 11742227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).