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

C16H14INOS — CID 164610715

IUPAC4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide
SMILESC[n+]1c(/C=C/c2ccc(O)cc2)sc2ccccc21.[I-]
InChIInChI=1S/C16H13NOS.HI/c1-17-14-4-2-3-5-15(14)19-16(17)11-8-12-6-9-13(18)10-7-12;/h2-11H,1H3;1H
InChIKeyUSXRRJCXZXGLEE-UHFFFAOYSA-N
MW395.27 g/mol
LogP0.61
Rot. Bonds2

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

4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide (PubChem CID 164610715) has the molecular formula C16H14INOS and a molecular weight of 395.27 g/mol. Its IUPAC name is 4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide.

Molecular Properties

Compound Name4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide
PubChem CID164610715
Molecular FormulaC16H14INOS
Molecular Weight395.27 g/mol
Exact Mass394.98
IUPAC Name4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide
SMILESC[n+]1c(/C=C/c2ccc(O)cc2)sc2ccccc21.[I-]
InChIInChI=1S/C16H13NOS.HI/c1-17-14-4-2-3-5-15(14)19-16(17)11-8-12-6-9-13(18)10-7-12;/h2-11H,1H3;1H
InChIKeyUSXRRJCXZXGLEE-UHFFFAOYSA-N
XLogP0.61
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 50.61
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-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide?
The IUPAC name of 4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide (CID 164610715) is 4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide.
What is the SMILES notation for 4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide?
The canonical SMILES for 4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide is C[n+]1c(/C=C/c2ccc(O)cc2)sc2ccccc21.[I-].
What is the InChIKey of 4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide?
The InChIKey is USXRRJCXZXGLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NOS.HI/c1-17-14-4-2-3-5-15(14)19-16(17)11-8-12-6-9-13(18)10-7-12;/h2-11H,1H3;1H.
What are the key properties of 4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide?
4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide has a molecular weight of 395.27 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide is sourced from PubChem (CID 164610715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).